SCS-C004709
6-ethyl-2,4-dihydroxy-3-methylbenzaldehyde
Pathway: Polyketides
Chemical Structure
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Source Information
unidentified fungus
(NA)
Original source name: Unknown-fungus sp. (No. ZZF 32)|unidentified fungus
South China Sea
DOI:
10.1007/s10600-010-9509-5
· Chemistry of Natural Compounds
Unknown-fungus sp. ZZF 32
(NA)
Original source name: Unknown-fungus sp. (No. ZZF 32)|unidentified fungus
South China Sea
DOI:
10.1007/s10600-010-9509-5
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
180.2 Da
Threshold ≤ 500
ALogP
1.78
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O3
Molecular Weight:
180.2030 Da
SMILES:
CCc1cc(O)c(C)c(O)c1C=O
InChIKey:
IZEZSOSPEGKVRG-UHFFFAOYSA-N
InChI:
InChI=1S/C10H12O3/c1-3-7-4-9(12)6(2)10(13)8(7)5-11/h4-5,12-13H,3H2,1-2H3
Calculated Properties
ALogP:
1.781 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004709
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.