SCS-C007361
sarcoboettgerol C
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Glycoside
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sarcophyton boettgeri
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton boettgeri
South China Sea
DOI:
10.1016/j.fitote.2022.105299
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.5 Da
Threshold ≤ 500
ALogP
4.29
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H32O4
Molecular Weight:
348.4830 Da
SMILES:
CO[C@]12/C=C(/C)CC[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@]13O[C@@]3(C)CO2
InChIKey:
HBGRXTLOSIOOGK-HNZNDCJCSA-N
InChI:
InChI=1S/C21H32O4/c1-15-7-6-11-18(3)17(24-18)9-8-16(2)13-21(22-5)20(12-10-15)19(4,25-20)14-23-21/h7,13,17H,6,8-12,14H2,1-5H3/b15-7+,16-13-/t17-,18-,19-,20-,21-/m0/s1
Calculated Properties
ALogP:
4.291 lipophilicity
TPSA:
43.52 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8095 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007361
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
Yes
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 | in vitro assay | >= 10.0 μM | 10.1016/j.fitote.2022.105299 Fitoterapia |
| Enzyme inhibition | IC50 | PTP1B | >= 10.0 μM | 10.1016/j.fitote.2022.105299 Fitoterapia |