Natural Product: ENC001585

NPs Basic Information

Download MOL File
Name
2-Hexenoic acid, 2-methyl-
Molecular Formula C7H12O2
IUPAC Name*
(E)-2-methylhex-2-enoic acid
SMILES
CCC/C=C(\C)/C(=O)O
InChI
InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
InChIKey
AKOVMBAFZSPEQU-AATRIKPKSA-N
Synonyms
2-Methyl-2-hexenoic acid; 28897-58-7; 2-Methylhex-2-enoic acid; 2-Hexenoic acid, 2-methyl-; (E)-2-methylhex-2-enoic acid; 2-methyl-2E-hexenoic acid; (E)-2-methyl-2-hexenoic acid; (2E)-2-Methylhex-2-Enoic Acid; 97961-66-5; 2-Hexenoic acid, 2-methyl-, (2E)-; EINECS 249-294-4; 2-Methylhex-2-enoicacid; SCHEMBL23310; SCHEMBL23311; DTXSID0067422; trans-2-methyl-hex-2-enoic acid; CHEBI:179470; ZINC2565970; (2E)-2-Methyl-2-hexenoic acid #; LMFA01020101; MFCD00015855; AKOS022633313; 2-Methyl-2-hexenoic acid, AldrichCPR; BS-53362; CS-0188277; M1147
CAS 28897-58-7
PubChem CID 5282650
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 128.17 ALogp: 2.0
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.523 MDCK Permeability: 0.00013100
Pgp-inhibitor: 0 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.977 Plasma Protein Binding (PPB): 80.11%
Volume Distribution (VD): 0.409 Fu: 28.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.282
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.201
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.889
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.195
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.058

ADMET: Excretion

Clearance (CL): 3.729 Half-life (T1/2): 0.881

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.064 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.318 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.153 Carcinogencity: 0.022
Eye Corrosion: 0.985 Eye Irritation: 0.994
Respiratory Toxicity: 0.114
*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
ENC000879 0.481 D0G4JI 0.333
ENC001586 0.419 D04CRL 0.292
ENC004507 0.365 D0Y3KG 0.289
ENC000018 0.357 D06XGW 0.231
ENC005324 0.348 D0ZK8H 0.229
ENC004866 0.348 D02KJX 0.229
ENC001885 0.348 D06VNK 0.229
ENC000061 0.333 D0M1PQ 0.225
ENC002991 0.327 D00WUF 0.214
ENC004509 0.326 D0R9BG 0.214
*Note: the compound similarity was calculated by RDKIT.