SCS-C002328
Sarcophytol
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Apotirucallane triterpenoids
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
Sarcophyton subviridis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton subviridis
Xisha Islands
· -15m
DOI:
10.13400/j.cnki.cjmd.1994.01.007
· Chinese Journal of Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
440.8 Da
Threshold ≤ 500
ALogP
8.58
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H52O
Molecular Weight:
440.7560 Da
SMILES:
CC(C)CCC1CC2=CCC3C(C)C4=CCC(O)C(C)(C)C4(C)CCC3C2(C)CCC1C
InChIKey:
OTIOOPLKMJLVKD-UHFFFAOYSA-N
InChI:
InChI=1S/C31H52O/c1-20(2)9-10-23-19-24-11-12-25-22(4)26-13-14-28(32)29(5,6)31(26,8)18-16-27(25)30(24,7)17-15-21(23)3/h11,13,20-23,25,27-28,32H,9-10,12,14-19H2,1-8H3
Calculated Properties
ALogP:
8.581 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8710 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002328
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Apotirucallane triterpenoids
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 | EAC tumor cells | 5.0–10.0 μg/mL | 10.13400/j.cnki.cjmd.1994.01.007 Chinese Journal of Marine Drugs |