LOTUS: Natural Products Online

Q105291686

[object Object]

Name	3a,7,8-trihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde
Wikidata	Q105291686
Mol. formula	C23H32O6
CAS registry number	-
Mol. weight	404.4975

Representations

Temporary LOTUS id	LTS0189037
Name	3a,7,8-trihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde
Canonical SMILES	CC12CCC3C(CCC4CC(O)C(O)CC43C=O)C1(O)CCC2C1=CC(=O)OC1
2D SMILES	CC12CCC3C(CCC4CC(O)C(O)CC43C=O)C1(O)CCC2C1=CC(=O)OC1
IUPAC name	3a,7,8-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
InChI	InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3
InChIKey	VRDLGTLMAZPOMK-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CC=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias vestita

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias cordifolia
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias curassavica
Plantae	Tracheophyta	Apocynaceae	Calotropis	Calotropis procera

Kingdom	Family	Genus	Species
Plantae	Apocynaceae	Asclepias	Asclepias vestita
Plantae	Apocynaceae	Asclepias	Asclepias vestita
Plantae	Apocynaceae	Calotropis	Calotropis procera
Plantae	Apocynaceae	Asclepias	Asclepias vestita
Plantae	Apocynaceae	Asclepias	Asclepias curassavica
Plantae	Apocynaceae	Asclepias	Asclepias cordifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias vestita
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias vestita
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias cordifolia
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias curassavica
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias vestita
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Calotropis	Calotropis procera

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Asclepias	Asclepias vestita
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Asclepias	Asclepias vestita
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Asclepias	Asclepias cordifolia
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Calotropis	Calotropis procera
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Asclepias	Asclepias vestita
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Asclepias	Asclepias curassavica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias vestita
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias curassavica
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias cordifolia
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias vestita
Plantae	Tracheophyta	Apocynaceae	Calotropis	Calotropis procera
Plantae	Tracheophyta	Apocynaceae	Asclepias	Asclepias vestita

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Asclepias	Asclepias curassavica

Chemical ontology

Pathway	Superclass	Class
Terpenoids\|Terpenoids	Steroids\|Steroids	Cardenolides\|Androstane steroids

Molecular Properties

Total atom number	61
Heavy atom number	29
Bond count	33
Number of carbons	23
Minimal number of rings	5
Maximal number of rings	11

Molecular Descriptors

NP-likeness score	1.23
Alogp	1.58
Alogp2	2.49
Apol	66.6294
Bpol	38.8146
EccentricConnectivityIndexDescriptor	625
FmfDescriptor	0.7586
Fsp3	0.8261
FragmentComplexityDescriptor	3413.06
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	0
WienerPathNumber	1961
Xlogp	1.637
ZagrebIndex	174
TopoPSA	104.06