SCS-C003506
(22E)-19,24-dinorcholesta-1,3,5(10),22-tetraen-3-ol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Dendronephthya studeri
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Dendronephthya
Species
Dendronephthya studeri
Xiaodonghai
DOI:
10.1021/np100562n
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
352.6 Da
Threshold ≤ 500
ALogP
6.71
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H36O
Molecular Weight:
352.5620 Da
SMILES:
CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey:
YEJNIBFGDXBKPG-SNEYCHJSSA-N
InChI:
InChI=1S/C25H36O/c1-16(2)5-6-17(3)23-11-12-24-22-9-7-18-15-19(26)8-10-20(18)21(22)13-14-25(23,24)4/h5-6,8,10,15-17,21-24,26H,7,9,11-14H2,1-4H3/b6-5+/t17-,21-,22-,23-,24+,25-/m1/s1
Calculated Properties
ALogP:
6.713 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
3
Ring Count:
4
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6800 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003506
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.