SCS-C002402
ketochabrolic acid
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cubebane sesquiterpenoids
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
Litophyton brassicum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton brassicum
Ganquan Island
· -12 m
Wang K. Study on the chemical constituents and biological activities of the soft coral Litophyton brassicum from Xisha, South China Sea. Ningbo University, 2023.
Drug-likeness (Lipinski Ro5)
Molecular Weight
336.5 Da
Threshold ≤ 500
ALogP
4.17
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H36O3
Molecular Weight:
336.5160 Da
SMILES:
CO[C@]1(C)CC[C@]23[C@H]([C@@H]21)[C@@]1(CC[C@@H]3C)O[C@@H](C(C)(C)O)CC[C@@H]1C
InChIKey:
WADHGWVHXVEFEX-VZVPUFSJSA-N
InChI:
InChI=1S/C21H36O3/c1-13-9-10-21(14(2)7-8-15(24-21)18(3,4)22)17-16-19(5,23-6)11-12-20(13,16)17/h13-17,22H,7-12H2,1-6H3/t13-,14-,15+,16+,17-,19+,20+,21-/m0/s1
Calculated Properties
ALogP:
4.172 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002402
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cubebane sesquiterpenoids
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 |
|---|---|---|---|---|
| Inactive / negative | — | — | — Structured numeric value is not available in this record; see the primary reference. | — |