SCS-C003507
(22E)-24,26-cyclo-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
364.6 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:
C26H36O
Molecular Weight:
364.5730 Da
SMILES:
CC1CC1/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey:
ZZBNLFUDCSYRKU-AVZIUENRSA-N
InChI:
InChI=1S/C26H36O/c1-16(4-5-18-14-17(18)2)24-10-11-25-23-8-6-19-15-20(27)7-9-21(19)22(23)12-13-26(24,25)3/h4-5,7,9,15-18,22-25,27H,6,8,10-14H2,1-3H3/b5-4+/t16-,17?,18?,22-,23-,24-,25+,26-/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:
5
(1 aromatic)
Chiral Centers:
8
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003507
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.