SCS-C005558
7-(2-hydroxyphenyl) butane-7,8,9-triol
Pathway: Shikimates and Phenylpropanoids
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
unidentified phylum Ascomycota
(NA)
Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota
South China Sea
DOI:
10.3389/fchem.2018.00536
· Frontiers in Chemistry
Unknown sp. SCSIO F46
(NA)
Original source name: Unknown sp. SCSIO F46|unidentified species of Phylum Ascomycota
South China Sea
DOI:
10.3389/fchem.2018.00536
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
198.2 Da
Threshold ≤ 500
ALogP
0.17
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H14O4
Molecular Weight:
198.2180 Da
SMILES:
CC(O)C(O)C(O)c1ccccc1O
InChIKey:
NCZWUXBDJSMXCR-UHFFFAOYSA-N
InChI:
InChI=1S/C10H14O4/c1-6(11)9(13)10(14)7-4-2-3-5-8(7)12/h2-6,9-14H,1H3
Calculated Properties
ALogP:
0.167 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005558
NPClassifier Pathway:
Shikimates and Phenylpropanoids
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.