Natural Product: ENC000041

NPs Basic Information

Download MOL File
Name
Indole
Molecular Formula C8H7N
IUPAC Name*
1H-indole
SMILES
C1=CC=C2C(=C1)C=CN2
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKey
SIKJAQJRHWYJAI-UHFFFAOYSA-N
Synonyms
indole; 1H-Indole; 120-72-9; 2,3-Benzopyrrole; Indol; 1-Benzazole; Ketole; 1-Azaindene; Benzopyrrole; 2,3-Benzopyrole; Caswell No. 498B; Indol [German]; Indole (natural); 1-Benzo(b)pyrrole; 1H-Benzo[b]pyrrole; FEMA No. 2593; CCRIS 4421; HSDB 599; EPA Pesticide Chemical Code 025000; Benzo[b]pyrrole; AI3-01540; MFCD00005607; CHEMBL15844; CHEBI:16881; 8724FJW4M5; NSC-1964; Indole 100 microg/mL in Acetonitrile; NCGC00167539-01; DSSTox_CID_737; DSSTox_RID_75761; DSSTox_GSID_20737; 82451-55-6; IND; CAS-120-72-9; NSC 1964; EINECS 204-420-7; benzazole; mono-indole; UNII-8724FJW4M5; 1-H-indole; Indole, 7; INDOLUM; Indole (8CI); Indole (white flake); Indole, 98%; 1H-Indole (9CI); INDOLUM [HPUS]; INDOLE [FHFI]; INDOLE [HSDB]; INDOLE [FCC]; INDOLE [USP-RS]; INDOLE [MI]; Indole, >=99%; SCHEMBL698; bmse000097; Indole, analytical standard; Indole, >=99%, FG; WLN: T56 BMJ; BIDD:GT0304; SCHEMBL940818; INDOLE BENZO-PYRROLE; SCHEMBL1921769; SCHEMBL9559244; DTXSID0020737; AMY3411; NSC1964; 185l; BCP27232; STR01201; Tox21_112536; Tox21_201677; Tox21_302937; BBL011739; BDBM50094702; s6358; STL163380; ZINC14516984; AKOS000119629; Tox21_112536_1; CG-0501; CS-W001132; DB04532; HY-W001132; Indole, puriss., >=98.5% (GC); NCGC00167539-02; NCGC00167539-03; NCGC00256348-01; NCGC00259226-01; BP-10563; DS-011308; FT-0627211; I0021; EN300-18285; C00463; I-0800; I-0810; Q319541; SR-01000944736; SR-01000944736-1; Z57833933; F2190-0647
CAS 120-72-9
PubChem CID 798
ChEMBL ID CHEMBL15844
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: Indoles

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: 117.15 ALogp: 2.1
HBD: 1 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 15.8 Aromatic Rings: 2
Heavy Atoms: 9 QED Weighted: 0.546

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.259 MDCK Permeability: 0.00002250
Pgp-inhibitor: 0.001 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.881
30% Bioavailability (F30%): 0.468

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.737 Plasma Protein Binding (PPB): 86.32%
Volume Distribution (VD): 1.902 Fu: 16.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.975 CYP1A2-substrate: 0.805
CYP2C19-inhibitor: 0.789 CYP2C19-substrate: 0.302
CYP2C9-inhibitor: 0.146 CYP2C9-substrate: 0.811
CYP2D6-inhibitor: 0.335 CYP2D6-substrate: 0.854
CYP3A4-inhibitor: 0.078 CYP3A4-substrate: 0.207

ADMET: Excretion

Clearance (CL): 11.189 Half-life (T1/2): 0.794

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.178
Drug-inuced Liver Injury (DILI): 0.406 AMES Toxicity: 0.311
Rat Oral Acute Toxicity: 0.844 Maximum Recommended Daily Dose: 0.219
Skin Sensitization: 0.633 Carcinogencity: 0.408
Eye Corrosion: 0.844 Eye Irritation: 0.994
Respiratory Toxicity: 0.983
*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
ENC000178 0.474 D08QCJ 0.327
ENC000047 0.425 D05EJG 0.327
ENC000892 0.421 D0K1XK 0.319
ENC000675 0.405 D0O6IZ 0.316
ENC000025 0.405 D05OIS 0.316
ENC000167 0.405 D0F5ZM 0.302
ENC000169 0.405 D0X9RY 0.300
ENC000341 0.405 D0F2PO 0.300
ENC005757 0.386 D02WCI 0.288
ENC000714 0.378 D03RZV 0.286
*Note: the compound similarity was calculated by RDKIT.