SCS-C001008
pregnane steroid
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
Carijoa sp.
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Carijoidae
Genus
Carijoa
Species
NA
Weizhou Island
DOI:
10.3390/molecules18033458
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
312.5 Da
Threshold ≤ 500
ALogP
4.07
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:
C21H28O2
Molecular Weight:
312.4530 Da
SMILES:
C=C[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey:
DIMSWOPRTHXGHB-PQFDIHQSSA-N
InChI:
InChI=1S/C21H28O2/c1-4-13-12-18(23)19-16-6-5-14-11-15(22)7-9-20(14,2)17(16)8-10-21(13,19)3/h4,7,9,11,13,16-19,23H,1,5-6,8,10,12H2,2-3H3/t13-,16+,17-,18+,19+,20-,21+/m0/s1
Calculated Properties
ALogP:
4.067 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:
7
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001008
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 | Bel-7402 | 9.3 μM | 10.3390/molecules18033458 Molecules |
| Antibacterial | MIC | Pseudomonas puido | 31.0 nM | 10.3390/molecules18033458 Molecules |