CNP0416375.0

Indole-3-lactic acid

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
0.76
Annotation Level
★ ★ ★ ★ ★
Mol. Weight
205.07389
Mol. Formula
C11H11NO3

Organisms (2)

Representations

Molecular details

COCONUT id
CNP0416375.0
Name
Indole-3-lactic acid
IUPAC name
2-hydroxy-3-(1H-indol-3-yl)propanoic acid
InChI
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
InChIKey
XGILAAMKEQUXLS-UHFFFAOYSA-N
Canonical SMILES (RDKit)
O=C(O)C(O)CC1=CNC2=CC=CC=C12
Murcko Framework
c1ccc2[nH]ccc2c1
Synonyms
  • 1821-52-9
  • dl-Indole-3-lactic acid
  • 2-Hydroxy-3-(1H-indol-3-yl)propanoic acid
  • Indolelactic acid
  • 832-97-3
  • indole-3-lactate
  • 3-(Indol-3-yl)lactic acid
  • Indolelactate
  • alpha-Hydroxy-1H-indole-3-propanoic acid
  • 1H-Indole-3-propanoic acid, alpha-hydroxy-
CAS
  • 1821-52-9
  • 832-97-3

Chemical classification

NP Classification

References

Citations

Determination of tryptophan and its metabolites in human plasma and serum by high-performance liquid chromatography with automated sample clean-up system

Ikue Morita, Makoto Kawamoto, Masayasu Hattori, Katsuto Eguchi, Kaoru Sekiba, Hisanobu Yoshida

DOI: 10.1016/s0378-4347(00)82520-7

Lens.org

On the metabolism of tryptophan by Agrobacterium tumefaciens

J.M. Kaper, H. Veldstra

DOI: 10.1016/0006-3002(58)90065-9

Lens.org

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Stereochemical Variants

Molecular Properties

  • Mol. Formula : C11H11NO3
  • Mol. Weight 205.07389
  • Total atom number : 26
  • Heavy atom number : 15
  • Aromatic Ring Count : 2
  • Rotatable Bond count : 3
  • Minimal number of rings : 2
  • Formal Charge : 26
  • Contains Sugar : False
  • Contains Ring Sugars : False
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 0.76
  • Alogp : 1.16
  • TopoPSA : 73.32
  • Fsp3 : 0.18
  • Hydrogen Bond Acceptor Count : 2
  • Hydrogen Bond Donor Count : 3
  • Lipinski Hydrogen Bond Acceptor Count : 2
  • Lipinski Hydrogen Bond Donor Count : 3
  • Lipinski RO5 Violations : 0
2D
Indole-3-lactic acid
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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