Natural Product: ENC001368

NPs Basic Information

Download MOL File
Name
5-Hydroxy-1,3-dimethyl-1,3-dihydro-2H-indol-2-one
Molecular Formula C10H11NO2
IUPAC Name*
5-hydroxy-1,3-dimethyl-3H-indol-2-one
SMILES
CC1C2=C(C=CC(=C2)O)N(C1=O)C
InChI
InChI=1S/C10H11NO2/c1-6-8-5-7(12)3-4-9(8)11(2)10(6)13/h3-6,12H,1-2H3
InChIKey
YQPARKFXCYFIBD-UHFFFAOYSA-N
Synonyms
1010-68-0; 5-hydroxy-1,3-dimethyl-3H-indol-2-one; 5-Hydroxy-1,3-dimethyl-1,3-dihydro-2H-indol-2-one; 5-HYDROXY-1,3-DIMETHYL-2-INDOLINONE; 5-Hydroxy-1,3-dimethylindolin-2-one; 1,3-Dihydro-5-hydroxy-1,3-dimethyl-2H-indol-2-one; FOMBLINZ-15; SCHEMBL948429; 1,3-dimethyl-5-hydroxy-oxindole; DTXSID60344977; AKOS015909551; (+/-) 1,3-Dimethyl-5-hydroxy-oxindole; 010H680; AE-848/01470040; Indole-2-one, 2,3-dihydro-5-hydroxy-1,3-dimethyl-; 2H-Indol-2-one,1,3-dihydro-5-hydroxy-1,3-dimethyl-; 5-Hydroxy-1,3-dimethyl-1,3-dihydro-2H-indol-2-one #
CAS 1010-68-0
PubChem CID 600894
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Indoles and derivatives

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 177.2 ALogp: 1.2
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.658

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.829 MDCK Permeability: 0.00001680
Pgp-inhibitor: 0.002 Pgp-substrate: 0.123
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.025
30% Bioavailability (F30%): 0.072

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.336 Plasma Protein Binding (PPB): 91.20%
Volume Distribution (VD): 0.773 Fu: 4.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.922 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.231
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.83
CYP2D6-inhibitor: 0.16 CYP2D6-substrate: 0.865
CYP3A4-inhibitor: 0.052 CYP3A4-substrate: 0.211

ADMET: Excretion

Clearance (CL): 11.714 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.18
Drug-inuced Liver Injury (DILI): 0.102 AMES Toxicity: 0.396
Rat Oral Acute Toxicity: 0.262 Maximum Recommended Daily Dose: 0.766
Skin Sensitization: 0.492 Carcinogencity: 0.838
Eye Corrosion: 0.161 Eye Irritation: 0.961
Respiratory Toxicity: 0.351
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC006141 0.392 D04BNP 0.306
ENC006140 0.377 D0N0OU 0.298
ENC001539 0.340 D03XES 0.292
ENC005958 0.339 D00ZFP 0.278
ENC000344 0.333 D06BYV 0.276
ENC005475 0.327 D0YF3X 0.274
ENC001562 0.327 D0S5LH 0.264
ENC000501 0.327 D0S2BV 0.262
ENC002891 0.321 D0W6DG 0.257
ENC000500 0.320 D06GIP 0.255
*Note: the compound similarity was calculated by RDKIT.