SCS-C003505
(22E)-19-norcholesta-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
366.6 Da
Threshold ≤ 500
ALogP
7.10
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H38O
Molecular Weight:
366.5890 Da
SMILES:
CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey:
OBWGUKUMNJWSCT-VBDYUURPSA-N
InChI:
InChI=1S/C26H38O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h5,7,9,11,16-18,22-25,27H,6,8,10,12-15H2,1-4H3/b7-5+/t18-,22-,23-,24-,25+,26-/m1/s1
Calculated Properties
ALogP:
7.103 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
4
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003505
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.