SCS-C007308
(7R, 10S)-hydroxycurcudiol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane 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
Plakortis simplex
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Homoscleromorpha
Order
Homosclerophorida
Family
Plakinidae
Genus
Plakortis
Species
Plakortis simplex
South China Sea
DOI:
10.1016/s1875-5364(21)60062-6
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.4 Da
Threshold ≤ 500
ALogP
2.72
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O3
Molecular Weight:
252.3540 Da
SMILES:
Cc1ccc(C(C)CCC(O)C(C)(C)O)c(O)c1
InChIKey:
KTAWETOFXZGHAI-UHFFFAOYSA-N
InChI:
InChI=1S/C15H24O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h5,7,9,11,14,16-18H,6,8H2,1-4H3
Calculated Properties
ALogP:
2.716 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007308
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane 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 |
|---|---|---|---|---|
| Antitumor | growth inhibition | HepG2 cells; A375 cells | Compounds 1-6 were tested for their cytotoxic activities against HepG2 and A375 cells by CCK-8 assay, but no activity against the two cell lines were found | 10.1016/s1875-5364(21)60062-6 Chinese Journal of Natural Medicines |
| Antibacterial | inhibition zone (disc diffusion) | Acinetobacter baumanii ATCC19606 | 5.0 mm | 10.1016/s1875-5364(21)60062-6 Chinese Journal of Natural Medicines |
| Antibacterial | minimum inhibitory concentration (MIC) | Acinetobacter baumanii ATCC19606 | > 64.0 μg/mL | 10.1016/s1875-5364(21)60062-6 Chinese Journal of Natural Medicines |