SCS-C002511
17-Deoxydehydroepiandrosterone
Pathway: Terpenoids
Superclass: Steroids
Class: Androstane 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
ZJG1 actinomycete
(symbiotic actinomycete)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
NA
Family
NA
Genus
ZJG
Species
ZJG1 actinomycete
Xuwen Coral Reef
Master's thesis, Guangdong Pharmaceutical University, 2012.
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.4 Da
Threshold ≤ 500
ALogP
4.70
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H30O
Molecular Weight:
274.4000 Da
SMILES:
C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIKey:
LYFPAZBMEUSVNA-DYKIIFRCSA-N
InChI:
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,14-17,20H,3-4,6-12H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
Calculated Properties
ALogP:
4.700 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8947 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002511
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Androstane 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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibition_percent | acetylcholinesterase | 96.58 % | — |