LOTUS: Natural Products Online

Q104916769

Name	14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3,5,9,11,15(20),16,18-heptaen-13-one
Wikidata	Q104916769
Mol. formula	C23H22O7
CAS registry number	-
Mol. weight	410.4175

Representations

Temporary LOTUS id	LTS0136892
Name	14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3,5,9,11,15(20),16,18-heptaen-13-one
Canonical SMILES	COc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4
2D SMILES	COc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4
IUPAC name	14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-3,5,9,11,15(20),16,18-heptaen-13-one
InChI	InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3
InChIKey	AQBZCCQCDWNNJQ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc3c(OC4COc5ccccc5C4C3)c2C=CC1

Organism taxonomy

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Derris	Derris trifoliata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Derris	Derris trifoliata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Derris	Derris trifoliata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Derris	Derris malaccensis

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Fabaceae	Derris	Derris trifoliata
Plantae	Tracheophyta	Fabaceae	Derris	Derris oblonga
Plantae	Tracheophyta	Fabaceae	Derris	Derris malaccensis

Ref:

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Derris	Derris trifoliata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Derris	Derris trifoliata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Derris	Derris trifoliata

Ref:

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Mundulea	Mundulea sericea

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Mundulea	Mundulea sericea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Mundulea	Mundulea sericea

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Mundulea	Mundulea sericea

Ref:

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Tephrosia	Tephrosia vogelii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Tephrosia	Tephrosia vogelii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Tephrosia	Tephrosia vogelii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Tephrosia	Tephrosia vogelii

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Derris	Derris oblonga

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Millettia	Millettia griffoniana

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Millettia	Millettia griffoniana

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Antheroporum	Antheroporum pierrei

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Antheroporum	Antheroporum pierrei

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Antheroporum	Antheroporum pierrei

Ref:

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Derris	Derris trifoliata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Derris	Derris trifoliata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Derris	Derris trifoliata

Ref:

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Tephrosia	Tephrosia candida

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Tephrosia	Tephrosia candida

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Tephrosia	Tephrosia candida

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Tephrosia	Tephrosia candida

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Tephrosia	Tephrosia virginiana

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Tephrosia	Tephrosia virginiana

Family	Genus	Species
Fabaceae	Tephrosia	Tephrosia virginiana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Tephrosia	Tephrosia virginiana

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Tephrosia	Tephrosia virginiana

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Tephrosia	Tephrosia virginiana

Ref:

Kingdom	Family	Genus
Plantae	Fabaceae	Lonchocarpus

Domain	Kingdom	Phylum	Family	Genus	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Lonchocarpus

Superkingdom	Kingdom	Phylum	Family	Genus	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Lonchocarpus

Kingdom	Phylum	Family	Genus	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Lonchocarpus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Amorpha	Amorpha fruticosa

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Amorpha	Amorpha fruticosa

Family	Genus	Species
Fabaceae	Amorpha	Amorpha fruticosa

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Amorpha	Amorpha fruticosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Amorpha	Amorpha fruticosa

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Amorpha	Amorpha fruticosa

Ref:

Kingdom	Family	Genus	Species
Plantae	Fabaceae	Derris	Derris trifoliata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Derris	Derris trifoliata

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Amorpha	Amorpha fruticosa

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Tephrosia	Tephrosia vogelii

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Derris	Derris oblonga

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Sarcolobus	Sarcolobus globosus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Mundulea	Mundulea chapelieri

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Millettia	Millettia pachycarpa

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Derris	Derris malaccensis

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Deguelia	Deguelia rufescens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Tephrosia	Tephrosia vogelii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Derris	Derris malaccensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Convolvulaceae	Erycibe	Erycibe expansa

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Tephrosia	Tephrosia elata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Tephrosia

Ref:

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Isoflavonoids	Rotenoids

Molecular Properties

Total atom number	52
Heavy atom number	30
Bond count	34
Number of carbons	23
Minimal number of rings	5
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1.23
Alogp	2.97
Alogp2	8.81
Apol	60.7634
Bpol	34.5886
EccentricConnectivityIndexDescriptor	688
FmfDescriptor	0.7333
Fsp3	0.3478
FragmentComplexityDescriptor	2266.07
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	2244
Xlogp	2.807
ZagrebIndex	176
TopoPSA	83.45