SCS-C002015
pregna-5,20-dien-3β-O-acetate
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
Sinularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Xima Island
/, 2018.
Drug-likeness (Lipinski Ro5)
Molecular Weight
342.5 Da
Threshold ≤ 500
ALogP
5.68
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H34O2
Molecular Weight:
342.5230 Da
SMILES:
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
QBMOAZDRSWTRKT-ZGDAFCCHSA-N
InChI:
InChI=1S/C23H34O2/c1-5-16-7-9-20-19-8-6-17-14-18(25-15(2)24)10-12-23(17,4)21(19)11-13-22(16,20)3/h5-6,16,18-21H,1,7-14H2,2-4H3/t16-,18-,19-,20-,21-,22+,23-/m0/s1
Calculated Properties
ALogP:
5.683 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7826 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002015
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | A549; HL-60 | > 10.0 μM | — |