NPs Basic Information

Name
l-Isoleucine
Molecular Formula C6H13NO2
IUPAC Name*
(2S,3S)-2-amino-3-methylpentanoic acid
SMILES
CC[C@H](C)[C@@H](C(=O)O)N
InChI
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKey
AGPKZVBTJJNPAG-WHFBIAKZSA-N
Synonyms
l-isoleucine; Isoleucine; 73-32-5; (2S,3S)-2-Amino-3-methylpentanoic acid; 2S,3S-Isoleucine; (S)-Isoleucine; (S,S)-Isoleucine; 2-Amino-3-methylvaleric acid; L-(+)-Isoleucine; H-Ile-OH; erythro-L-Isoleucine; L-Ile; ISOLEUCINE, L-; alpha-Amino-beta-methylvaleric acid; Isoleucine (VAN); Isoleucinum [Latin]; Isoleucina [Spanish]; Norvaline, 3-methyl-; Valeric acid, 2-amino-3-methyl-; L-Norvaline, 3-methyl-, erythro-; Acetic acid, amino-sec-butyl-; Pentanoic acid, 2-amino-3-methyl-; CCRIS 5229; iso-leucine; ile; (2S,3S)-alpha-Amino-beta-methyl-n-valeric acid; NSC 46708; (2S,3S)-alpha-Amino-beta-merthylvaleric acid; (S-(R*,R*))-2-Amino-3-methylpentanoic acid; FEMA No. 3295; (2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid; 2-Amino-3-methylpentanoic acid, (S-(R*,R*))-; Acetic acid, amino(1-methylpropyl)-, (R*,R*)-; (2S,3S)-2-Amino-3-methylpentanoicacid; Isoleucine (L-Isoleucine); 5HX0BYT4E3; Pentanoic acid, 2-amino-3-methyl-, (S-(R*,R))-; FEMA NO. 4675; CHEBI:17191; [S-(R*,R*)]-2-Amino-3-methylpentanoic acid; 2S-Amino-3S-methylpentanoic acid; Isoleucine, DL-; DL-Allo-isoleucine; NSC-46708; 04Y7590D77; MFCD00064222; (2S,3S)-alpha-Amino-beta-methylvaleric acid; Pentanoic acid, 2-amino-3-methyl-, (2S,3S)-; Isoleucina; Isoleucinum; Isoleucine [USAN:INN]; MFCD00004268; H-lle-OH; (2S,3S)-2-amino-3-methylpentanoate; EINECS 200-798-2; UNII-5HX0BYT4E3; NSC-9958; NSC46708; laevo-isoleucine; (2S,3S)-2-amino-3-methyl-Pentanoic acid; L-iso-leucine; HSDB 7798; (L)-Isoleucine; L- iso-Leucine; Isoleucine [USAN:USP:INN:BAN]; UNII-04Y7590D77; Isoleucine (USP); NSC 9958; EINECS 207-139-8; H-Ile; Ile-OH; L-Isoleucine,(S); (+)-L-isoleucine; L-[14C]Isoleucine; (2S,3S)-a-Amino-b-methylvaleric acid; (+/-)-erythro-2-Amino-3-methylpentanoic acid; L-Isoleucine, 99%; ISOLEUCINE [II]; ISOLEUCINE [MI]; (2S,3S)-a-Amino-b-methyl-n-valeric acid; AI3-18474; L-Isoleucine (JP17); ISOLEUCINE [INN]; ISOLEUCINE [HSDB]; ISOLEUCINE [INCI]; ISOLEUCINE [USAN]; ISOLEUCINE DL-FORM; 2-Amino-3-methylvalerate; ISOLEUCINE [VANDF]; Isoleucine, L- (8CI); bmse000041; bmse000866; bmse000884; 2-amino-3-methylpentanoate; ISOLEUCINE [MART.]; L-Isoleucine (H-lle-OH); L-ISOLEUCINE [FCC]; L-ISOLEUCINE [JAN]; SCHEMBL8869; DL-ISOLEUCINE [FCC]; ISOLEUCINE [WHO-DD]; sec-C4H9CH(NH2)COOH; Acetic acid, amino-s-butyl-; DL-ISOLEUCINE [FHFI]; L-Isoleucine (H-L-Ile-OH); L-ISOLEUCINE [USP-RS]; GTPL3311; CHEMBL1233584; DTXSID1047441; DTXSID2046882; ISOLEUCINE DL-FORM [MI]; L-Isoleucine: D-allo-isoleucine; BDBM18140; Norvaline, 3-methyl-, erythro-; ISOLEUCINE [EP MONOGRAPH]; ISOLEUCINE [USP MONOGRAPH]; L-Isoleucine, 99%, FCC, FG; Pharmakon1600-01301004; (2S,3S)-a-Amino-b-methylvalerate; HY-N0771; ZINC3581355; LMFA01100047; NSC760109; s3752; L-Isoleucine, Vetec(TM), 98.5%; AKOS015842027; (2S,3S)-a-Amino-b-methyl-n-valerate; AM81842; CCG-266114; CS-W018502; DB00167; FD20022; NSC-760109; (2S,3S)-2-amino-3-methyl-Pentanoate; VALINE IMPURITY B [EP IMPURITY]; (2S,3S)-alph-Amino-beta-methylvalerate; LEUCINE IMPURITY A [EP IMPURITY]; (2S,3S)-alpha-Amino-beta-methylvalerate; AC-34995; AS-11616; BP-20357; (2S,3S)-alpha-Amino-beta-merthylvalerate; 064l222; [S-(R*,R*)]-2-Amino-3-methylpentanoate; L-Isoleucine, BioUltra, >=99.5% (NT); (2S,3S)-alph-Amino-beta-methylvaleric acid; (2S,3S)-alpha-Amino-beta-methyl-n-valerate; I0181; (2S,3S)-alpha-Amino-beta-merthyl-n-valerate; EN300-52623; L-Isoleucine, SAJ special grade, >=99.0%; C00407; D00065; L-Isoleucine, reagent grade, >=98% (HPLC); M03002; L-Isoleucine, Vetec(TM) reagent grade, >=98%; L-Isoleucine, Cell Culture Reagent (H-L-Ile-OH); Q484940; Q-201311; (2S,3S)-.alpha.-Amino-.beta.-methyl-n-valeric acid; .alpha.-Amino-.beta.-methylvaleric acid, (2S,3S)-; Pentanoic acid, 2-amino-3-methyl-, [S-(R*,R*)]-; F8880-9085; Z756427442; Isoleucine, European Pharmacopoeia (EP) Reference Standard; L-Isoleucine, certified reference material, TraceCERT(R); E46116A2-987C-4709-9E80-A64DA838D5A1; L-Isoleucine, United States Pharmacopeia (USP) Reference Standard; L-Isoleucine, Pharmaceutical Secondary Standard; Certified Reference Material; (S,S)-2-amino-3-methyl-pentanoicacid;(s,s)-isoleucine;[S-(R*,R*)]-2-Amino-3-methylpentanoic acid; 1160211-67-5; L-Isoleucine, from non-animal source, meets EP, JP, USP testing specifications, suitable for cell culture, 98.5-101.0%
CAS 443-79-8
PubChem CID 6306
ChEMBL ID CHEMBL1233584
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Isoleucine and derivative

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: 131.17 ALogp: -1.7
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 63.3 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.596

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.503 MDCK Permeability: 0.00406578
Pgp-inhibitor: 0.001 Pgp-substrate: 0.021
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.882 Plasma Protein Binding (PPB): 13.38%
Volume Distribution (VD): 0.498 Fu: 81.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.072
CYP2C19-inhibitor: 0.054 CYP2C19-substrate: 0.199
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.341
CYP2D6-inhibitor: 0.171 CYP2D6-substrate: 0.224
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.095

ADMET: Excretion

Clearance (CL): 9.481 Half-life (T1/2): 0.697

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.164
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.76 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.189 Carcinogencity: 0.053
Eye Corrosion: 0.218 Eye Irritation: 0.335
Respiratory Toxicity: 0.69
*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
ENC000289 0.500 D09PUL 0.458
ENC001215 0.424 D02UDJ 0.345
ENC001093 0.422 D08HZC 0.344
ENC000149 0.400 D0P0QK 0.333
ENC000001 0.375 D08QGD 0.333
ENC000824 0.367 D01OPV 0.324
ENC000550 0.364 D00WUF 0.316
ENC000890 0.351 D0ZK8H 0.313
ENC000889 0.351 D0Y3KG 0.297
ENC000037 0.346 D07WXE 0.277
*Note: the compound similarity was calculated by RDKIT.