SCS-C001300
3-farnesyl-4-hydroxybenzoic acid methyl ester
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Merosesquiterpenoids
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
Hyrtios sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Hyrtios
Species
NA
Yongxing Island
DOI:
10.3390/md22040185
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
356.5 Da
Threshold ≤ 500
ALogP
6.14
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H32O3
Molecular Weight:
356.5060 Da
SMILES:
COC(=O)c1ccc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1
InChIKey:
WZYCQSCJQBAEQI-UBIAKTOFSA-N
InChI:
InChI=1S/C23H32O3/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-20-16-21(23(25)26-5)14-15-22(20)24/h8,10,12,14-16,24H,6-7,9,11,13H2,1-5H3/b18-10+,19-12+
Calculated Properties
ALogP:
6.141 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
9
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4348 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001300
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Merosesquiterpenoids
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 | HCT-116 | 45.0 ± 3.0 μM | 10.3390/md22040185 Marine Drugs |