SCS-C001540
4α-methypregna-16-ene-3β-ol-20-one
Pathway: Terpenoids
Superclass: Steroids
Class: Pregnane 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
Sarcophyton sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
NA
Weizhou Island
· -15m
DOI:
10.1016/j.phytochem.2025.114586
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.5 Da
Threshold ≤ 500
ALogP
4.76
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H34O2
Molecular Weight:
330.5120 Da
SMILES:
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
VCXILCUUROMQGL-PFLQEIHHSA-N
InChI:
InChI=1S/C22H34O2/c1-13-16-6-5-15-18-8-7-17(14(2)23)22(18,4)11-9-19(15)21(16,3)12-10-20(13)24/h7,13,15-16,18-20,24H,5-6,8-12H2,1-4H3/t13-,15-,16-,18-,19-,20-,21-,22+/m0/s1
Calculated Properties
ALogP:
4.761 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001540
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Pregnane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.