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  3. 3,5′-dihydroxy-4′,5-dimethoxy-2′-methyl-[1,1′-biphenyl]-2-carboxylic acid methyl ester

SCS-C005056

3,5′-dihydroxy-4′,5-dimethoxy-2′-methyl-[1,1′-biphenyl]-2-carboxylic acid methyl ester

Pathway: Polyketides
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Chemical Structure

Structure of 3,5′-dihydroxy-4′,5-dimethoxy-2′-methyl-[1,1′-biphenyl]-2-carboxylic acid methyl ester
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

unidentified fungus (NA)
Original source name: Unknown-fungus sp. E33|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
South China Sea
DOI: 10.1007/s10600-008-9003-5  · Chemistry of Natural Compounds
Unknown-fungus sp. E33 (NA)
Original source name: Unknown-fungus sp. E33|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA
South China Sea
DOI: 10.1007/s10600-008-9003-5  · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight
318.3 Da
Threshold ≤ 500
ALogP
2.88
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C17H18O6
Molecular Weight:
318.3250 Da
SMILES:
COC(=O)c1c(O)cc(OC)cc1-c1cc(O)c(OC)cc1C
InChIKey:
IMCUUZQBFWRMTA-UHFFFAOYSA-N
InChI:
InChI=1S/C17H18O6/c1-9-5-15(22-3)13(18)8-11(9)12-6-10(21-2)7-14(19)16(12)17(20)23-4/h5-8,18-19H,1-4H3
Calculated Properties
ALogP:
2.877 lipophilicity
TPSA:
85.22 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
2 (2 aromatic)
Chiral Centers:
0
Fsp³:
0.2353 fraction sp³ carbon

Database Information

Compound ID:
SCS-C005056
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD18606

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged