LOTUS: Natural Products Online

Q76085451

[object Object]

Name	(1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a,7-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde
Wikidata	Q76085451
Mol. formula	C24H32O6
CAS registry number	-
Mol. weight	416.5082

Representations

Temporary LOTUS id	LTS0164384
Name	(1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a,7-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde
Canonical SMILES	C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
2D SMILES	CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2c1ccc(=O)oc1
IUPAC name	(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a,7-trihydroxy-11a-methyl-1-(2-oxo-2H-pyran-5-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
InChI	InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1
InChIKey	TVKPTWJPKVSGJB-XHCIOXAKSA-N
Deep SMILES	could not be computed
Murcko Framework	O1C=C(C=CC1)C2CCC3C2CCC4C5CCCCC5CCC34

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Helleborus	Helleborus orientalis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Bufonidae	Bufotes	Bufotes viridis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Animalia	Chordata	Bufonidae	Pseudepidalea	Pseudepidalea zugmayeri
Animalia	Chordata	Bufonidae	Pseudepidalea	Pseudepidalea viridis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo bufo

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Bufonidae	Rhinella	Rhinella marina

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo gargarizans
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo bufo

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo gargarizans
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo bufo

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Bufonidae	Sclerophrys	Sclerophrys mauritanica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Kalanchoe	Kalanchoe laciniata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo gargarizans
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo bufo

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo bufo
Eukaryota	Metazoa	Chordata	Bufonidae	Bufo	Bufo gargarizans

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Steroids	Bufadienolides

Molecular Properties

Total atom number	62
Heavy atom number	30
Bond count	34
Number of carbons	24
Minimal number of rings	5
Maximal number of rings	11

Molecular Descriptors

NP-likeness score	1.44
Alogp	1.96
Alogp2	3.84
Apol	68.3894
Bpol	38.8146
EccentricConnectivityIndexDescriptor	685
FmfDescriptor	0.7667
Fsp3	0.75
FragmentComplexityDescriptor	3486.06
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	2168
Xlogp	2.66
ZagrebIndex	180
TopoPSA	107.97