SCS-C007574
2,2',6'-trihydroxy-4-hydroxymethyl-6-methanol-acyl-diphenylmethanone
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzophenones
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.3 Da
Threshold ≤ 500
ALogP
1.31
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H14O7
Molecular Weight:
318.2810 Da
SMILES:
COC(=O)c1cc(CO)cc(O)c1C(=O)c1c(O)cccc1O
InChIKey:
RPDKHGGZWWTHJK-UHFFFAOYSA-N
InChI:
InChI=1S/C16H14O7/c1-23-16(22)9-5-8(7-17)6-12(20)13(9)15(21)14-10(18)3-2-4-11(14)19/h2-6,17-20H,7H2,1H3
Calculated Properties
ALogP:
1.313 lipophilicity
TPSA:
124.29 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007574
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzophenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.