SCS-C005511
diorcinol L
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
Chemical Structure
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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
288.3 Da
Threshold ≤ 500
ALogP
3.29
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H16O5
Molecular Weight:
288.2990 Da
SMILES:
COC(=O)c1c(C)cc(O)cc1Oc1cc(C)cc(O)c1
InChIKey:
WTTZWXOVHKLCHS-UHFFFAOYSA-N
InChI:
InChI=1S/C16H16O5/c1-9-4-11(17)7-13(5-9)21-14-8-12(18)6-10(2)15(14)16(19)20-3/h4-8,17-18H,1-3H3
Calculated Properties
ALogP:
3.293 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005511
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.