SCS-C004720
(3S)-6-hydroxy-3-methylisochroman-5-carboxylic acid
Pathway: Polyketides
Superclass: Chromanes
Class: Azaphilones
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 fungus
(NA)
Original source name: Unknown-fungus sp.|unidentified fungus
South China Sea
DOI:
10.1007/s10600-006-0062-1
· Chemistry of Natural Compounds
Unknown-fungus sp.
(NA)
Original source name: Unknown-fungus sp.|unidentified fungus
South China Sea
DOI:
10.1007/s10600-006-0062-1
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
208.2 Da
Threshold ≤ 500
ALogP
1.55
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H12O4
Molecular Weight:
208.2130 Da
SMILES:
C[C@H]1Cc2c(ccc(O)c2C(=O)O)CO1
InChIKey:
BPNFFHDWROAPHD-LURJTMIESA-N
InChI:
InChI=1S/C11H12O4/c1-6-4-8-7(5-15-6)2-3-9(12)10(8)11(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)/t6-/m0/s1
Calculated Properties
ALogP:
1.552 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3636 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004720
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Azaphilones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.