SCS-C002197
(22E)-Cholesta-7,22-dien-3β,5α,6β-triol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Echinogorgia sassapo
(gorgonian)
Original source name: Echinogorgia sassapo reticulata
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia sassapo
Weizhou Island
2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
416.6 Da
Threshold ≤ 500
ALogP
5.25
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H44O3
Molecular Weight:
416.6460 Da
SMILES:
CC(C)C/C=C/[C@H](C)C1CCC2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey:
ZMYWGDOERFHVLQ-SAJDNZJWSA-N
InChI:
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h6,8,15,17-19,21-24,28-30H,7,9-14,16H2,1-5H3/b8-6+/t18-,19-,21?,22?,23?,24+,25+,26+,27-/m0/s1
Calculated Properties
ALogP:
5.250 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8519 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002197
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.