SCS-C005478
resveratrodehyde B
Pathway: Shikimates and Phenylpropanoids
Superclass: Stilbenoids
Class: Monomeric stilbenes
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
Alternaria sp.
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
Leizhou Peninsula
DOI:
10.3390/md12052840
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
284.3 Da
Threshold ≤ 500
ALogP
2.60
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H12O5
Molecular Weight:
284.2670 Da
SMILES:
O=Cc1cc(/C=C/c2cc(O)cc(O)c2C=O)ccc1O
InChIKey:
KSVVDMJECFEDLH-HNQUOIGGSA-N
InChI:
InChI=1S/C16H12O5/c17-8-12-5-10(2-4-15(12)20)1-3-11-6-13(19)7-16(21)14(11)9-18/h1-9,19-21H/b3-1+
Calculated Properties
ALogP:
2.599 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005478
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Stilbenoids
NPClassifier Class:
Monomeric stilbenes
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.