Natural Product: ENC001037

NPs Basic Information

Download MOL File
Name
2-Methyl-1,5-heptadiene
Molecular Formula C8H14
IUPAC Name*
(5E)-2-methylhepta-1,5-diene
SMILES
C/C=C/CCC(=C)C
InChI
InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h4-5H,2,6-7H2,1,3H3/b5-4+
InChIKey
LXKRFDPUBWVICN-SNAWJCMRSA-N
Synonyms
2-METHYL-1,5-HEPTADIENE; 6766-54-7; 41044-63-7; trans-2-Methyl-1,5-heptadiene; (5E)-2-methylhepta-1,5-diene; (5E)-2-Methyl-1,5-heptadiene; 1,5-Heptadiene, 2-methyl-, (E)-; 2,6-dimethyl-1,5-hexadiene; (E)-2-methylhepta-1,5-diene; (5Z)-2-Methyl-1,5-heptadiene; 2-Methyl-1,5-heptadiene (c,t); 41044-64-8; ZINC1597080; MFCD00059240; (S)-(-)-METHYLP-TOLYLSULFOXIDE; T72820
CAS 41044-63-7
PubChem CID 291987
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Branched unsaturated hydr
          • Direct Parent: Branched unsaturated hydr

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: 110.2 ALogp: 3.3
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.486

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.271 MDCK Permeability: 0.00002950
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.671
30% Bioavailability (F30%): 0.887

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.99 Plasma Protein Binding (PPB): 91.98%
Volume Distribution (VD): 4.389 Fu: 10.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.676 CYP1A2-substrate: 0.714
CYP2C19-inhibitor: 0.139 CYP2C19-substrate: 0.762
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.873
CYP2D6-inhibitor: 0.074 CYP2D6-substrate: 0.777
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.193

ADMET: Excretion

Clearance (CL): 7.766 Half-life (T1/2): 0.533

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.056
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.093
Skin Sensitization: 0.623 Carcinogencity: 0.155
Eye Corrosion: 0.989 Eye Irritation: 0.99
Respiratory Toxicity: 0.042
*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
ENC001683 0.387 D03ZFG 0.250
ENC000453 0.385 D0M1PQ 0.205
ENC001828 0.375 D0R3QY 0.158
ENC001696 0.350 D0Q9HF 0.150
ENC005738 0.316 D0T3NY 0.148
ENC002142 0.306 D05XQE 0.141
ENC001718 0.306 D0H6VY 0.140
ENC001725 0.303 D0Z5BC 0.140
ENC001684 0.300 D0U5CE 0.139
ENC001642 0.275 D03LGG 0.139
*Note: the compound similarity was calculated by RDKIT.