SCS-C002479
ergosta-5,22,24(28)-triene-3β-ol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Ergostane 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
Sinularia acuta
(short finger soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia acuta
Weizhou Island
Chinese Journal of Marine Drugs, 2014, 33(6), 27-31.
Drug-likeness (Lipinski Ro5)
Molecular Weight
396.7 Da
Threshold ≤ 500
ALogP
7.33
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H44O
Molecular Weight:
396.6590 Da
SMILES:
C=C(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
InChIKey:
ZOCNARROXRFDHQ-UHFFFAOYSA-N
InChI:
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18,20,22-26,29H,3,10-17H2,1-2,4-6H3
Calculated Properties
ALogP:
7.331 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002479
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.