LOTUS: Natural Products Online

Q105133605

Name	1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11(16),12,14,17,19,21,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate
Wikidata	Q105133605
Mol. formula	C41H28O27
CAS registry number	-
Mol. weight	952.6464

Representations

Temporary LOTUS id	LTS0129733
Name	1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11(16),12,14,17,19,21,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate
Canonical SMILES	O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
2D SMILES	O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
IUPAC name	1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]tetraconta-3,11(16),12,14,17,19,21,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate
InChI	InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
InChIKey	JQQBXPCJFAKSPG-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2cccc3c2C4C(=CCC1C4)COC5C6OC(OCc7ccccc7)C(OC3)C5OCc8ccccc8-c9ccccc9COC6

Organism taxonomy

Kingdom	Phylum	Family	Genus	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Lotus
Plantae	Tracheophyta	Euphorbiaceae	Mallotus	Mallotus japonicus

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Mallotus	Mallotus japonicus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Mallotus	Mallotus japonicus
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Lotus	Lotus corniculatus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Mallotus	Mallotus japonicus
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Lotus	Lotus corniculatus

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Fabaceae	Lotus	Lotus corniculatus
Plantae	Tracheophyta	Euphorbiaceae	Mallotus	Mallotus japonicus
Plantae	Tracheophyta	Fabaceae	Lotus	Lotus corniculatus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Phyllanthaceae	Phyllanthus	Phyllanthus urinaria

Kingdom	Family	Genus	Species
Plantae	Phyllanthaceae	Phyllanthus	Phyllanthus urinaria

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus urinaria

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus urinaria

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Phyllanthaceae	Phyllanthus	Phyllanthus urinaria

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Macaranga	Macaranga sinensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Macaranga	Macaranga sinensis

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia thymifolia

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Euphorbia	Euphorbia thymifolia

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia thymifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia thymifolia

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia thymifolia

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus sellowianus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus sellowianus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Phyllanthaceae	Phyllanthus	Phyllanthus sellowianus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Phyllanthaceae	Phyllanthus	Phyllanthus emblica

Kingdom	Family	Genus	Species
Plantae	Phyllanthaceae	Phyllanthus	Phyllanthus emblica

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus emblica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus emblica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Phyllanthaceae	Phyllanthus	Phyllanthus emblica

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Vernicia	Vernicia fordii

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Vernicia	Vernicia fordii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Vernicia	Vernicia fordii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Vernicia	Vernicia fordii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Vernicia	Vernicia fordii

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia tirucalli

Kingdom	Family	Genus	Species
Plantae	Euphorbiaceae	Euphorbia	Euphorbia tirucalli

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia tirucalli

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia tirucalli

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Euphorbiaceae	Euphorbia	Euphorbia tirucalli

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Phyllanthaceae	Antidesma	Antidesma montanum

Ref:

Kingdom	Family	Genus	Species
Plantae	Melastomataceae	Heterocentron	Heterocentron subtriplinervium

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Melastomataceae	Heterocentron	Heterocentron subtriplinervium

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Melastomataceae	Heterocentron	Heterocentron subtriplinervium

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Melastomataceae	Heterocentron	Heterocentron subtriplinervium

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Sapindaceae	Acer	Acer ginnala

Kingdom	Family	Genus	Species
Plantae	Sapindaceae	Acer	Acer ginnala

Family	Genus	Species
Sapindaceae	Acer	Acer tataricum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Sapindaceae	Acer	Acer tataricum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Sapindaceae	Acer	Acer tataricum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Sapindaceae	Acer	Acer tataricum

Ref:

Kingdom	Family	Genus	Species
Plantae	Phyllanthaceae	Bischofia	Bischofia javanica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phyllanthaceae	Bischofia	Bischofia javanica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Anacardiaceae	Spondias	Spondias mombin

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia helioscopia

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cercidiphyllaceae	Cercidiphyllum	Cercidiphyllum japonicum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Combretaceae	Terminalia	Terminalia catappa

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Macaranga	Macaranga tanarius

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Nymphaeaceae	Nymphaea	Nymphaea tetragona

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Nymphaeaceae	Nymphaea	Nymphaea tetragona
Plantae	Tracheophyta	Nymphaeaceae	Nymphaea	Nymphaea tetragona

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Euphorbiaceae	Euphorbia	Euphorbia jolkinii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Geraniaceae	Geranium	Geranium sibiricum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus amarus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Elaeocarpaceae	Elaeocarpus	Elaeocarpus sylvestris

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Geraniaceae	Erodium	Erodium cicutarium

Ref:

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Phenolic acids (C6-C1)	Gallotannins

Molecular Properties

Total atom number	96
Heavy atom number	68
Bond count	76
Number of carbons	41
Minimal number of rings	9
Maximal number of rings	32

Molecular Descriptors

NP-likeness score	1.01
Alogp	1.04
Alogp2	1.08
Apol	112.4842
Bpol	49.7698
EccentricConnectivityIndexDescriptor	2016
FmfDescriptor	0.7059
Fsp3	0.2195
FragmentComplexityDescriptor	6260.27
PetitjeanNumber	0.4706
LipinskiRuleOf5Failures	3
WienerPathNumber	17766
Xlogp	3.169
ZagrebIndex	396
TopoPSA	450.25

Kingdom	Superclass	Class	Direct Parent
Organic compounds	Phenylpropanoids and polyketides	Tannins	Hydrolyzable tannins