SCS-C002761
(2S)-7-O-α-D-ribofuranosyl-5-hydroxy-2-methylchroman-4-one
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
Glycoside
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
Cladosporium sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
Wenchang
DOI:
10.3389/fchem.2018.00344
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
326.3 Da
Threshold ≤ 500
ALogP
-0.44
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18O8
Molecular Weight:
326.3010 Da
SMILES:
C[C@H]1CC(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2O1
InChIKey:
ZCLIKZVRIIQMIP-STONHWFRSA-N
InChI:
InChI=1S/C15H18O8/c1-6-2-8(17)12-9(18)3-7(4-10(12)21-6)22-15-14(20)13(19)11(5-16)23-15/h3-4,6,11,13-16,18-20H,2,5H2,1H3/t6-,11+,13+,14+,15-/m0/s1
Calculated Properties
ALogP:
-0.436 lipophilicity
TPSA:
125.68 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002761
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.