SCS-C002010
pregna-1,20-dien-3-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
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
298.5 Da
Threshold ≤ 500
ALogP
5.18
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H30O
Molecular Weight:
298.5000 Da
SMILES:
C=C[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
JIFKGXKDITUDPD-ZBKBXNIDSA-N
InChI:
InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,9,11,14-15,17-19H,1,5-8,10,12-13H2,2-3H3/t14-,15?,17-,18-,19-,20+,21-/m0/s1
Calculated Properties
ALogP:
5.176 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7619 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002010
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 | HL-60 | > 10.0 μM | — |
| Antibacterial | MIC | Staphylococcus aureus Newman | > 256.0 μg/mL | — |