SCS-C002762
(2S,3S,4R)-2-methylchroman-3,4,5-triol
Pathway: Polyketides
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
196.2 Da
Threshold ≤ 500
ALogP
0.57
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O4
Molecular Weight:
196.2020 Da
SMILES:
C[C@@H]1Oc2cccc(O)c2[C@@H](O)[C@@H]1O
InChIKey:
BRKZRNZFWQTUBZ-MPWNKIQUSA-N
InChI:
InChI=1S/C10H12O4/c1-5-9(12)10(13)8-6(11)3-2-4-7(8)14-5/h2-5,9-13H,1H3/t5-,9+,10+/m0/s1
Calculated Properties
ALogP:
0.567 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002762
NPClassifier Pathway:
Polyketides
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.