LOTUS: Natural Products Online

Q27276343

[object Object]

Name	(1r,14r)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene
Wikidata	Q27276343
Mol. formula	C38H42N2O6
CAS registry number	-
Mol. weight	622.7513

Representations

Temporary LOTUS id	LTS0151126
Name	(1r,14r)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene
Canonical SMILES	COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
2D SMILES	COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
IUPAC name	(1R,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene
InChI	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1
InChIKey	WVTKBKWTSCPRNU-LOYHVIPDSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc(cc2)CC3NCCc4ccc(Oc5cccc6c5C(NCC6)Cc7cccc1c7)cc43

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Bacopa	Bacopa monniera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Triclisia	Triclisia sacleuxii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Cyclea	Cyclea burmanii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Pycnarrhena	Pycnarrhena manillensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hernandiaceae	Gyrocarpus	Gyrocarpus americanus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Triclisia	Triclisia patens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Triclisia	Triclisia patens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hernandiaceae	Gyrocarpus	Gyrocarpus americanus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Annonaceae	Phaeanthus	Phaeanthus ophthalmicus
Eukaryota	Viridiplantae	Streptophyta	Annonaceae	Phaeanthus	Phaeanthus ebracteolatus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Phaeanthus	Phaeanthus ebracteolatus
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Phaeanthus	Phaeanthus ophthalmicus

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Tyrosine alkaloids	Isoquinoline alkaloids

Molecular Properties

Total atom number	88
Heavy atom number	46
Bond count	52
Number of carbons	38
Minimal number of rings	7
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1
Alogp	7.22
Alogp2	52.1
Apol	101.8973
Bpol	61.3707
EccentricConnectivityIndexDescriptor	1170
FmfDescriptor	0.7826
Fsp3	0.3684
FragmentComplexityDescriptor	6766.08
PetitjeanNumber	0.3571
LipinskiRuleOf5Failures	2
WienerPathNumber	6542
Xlogp	5.49
ZagrebIndex	256
TopoPSA	61.86