SCS-C008396
methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Xisha Islands
· 955 m
· 16°24.278'N, 112°10.390'E
Drug-likeness (Lipinski Ro5)
Molecular Weight
210.2 Da
Threshold ≤ 500
ALogP
1.81
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H14O4
Molecular Weight:
210.2290 Da
SMILES:
COC(=O)c1c(C)c(C)c(O)c(C)c1O
InChIKey:
DMSHNIHYQFQGGG-UHFFFAOYSA-N
InChI:
InChI=1S/C11H14O4/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3
Calculated Properties
ALogP:
1.810 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008396
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Simple phenolic acids
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 | — | tumor cells | no obvious cytotoxic activity; cytotoxicity; target: tumor cells | 10.13863/j.issn1001-4454.2012.07.025 |
| Antibacterial | antibacterial activity | — | no obvious antibacterial activity; antibacterial activity | 10.13863/j.issn1001-4454.2012.07.025 |