Natural Product: ENC001718

NPs Basic Information

Download MOL File
Name
2,6-Octadiene, 2,6-dimethyl-
Molecular Formula C10H18
IUPAC Name*
(6E)-2,6-dimethylocta-2,6-diene
SMILES
C/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+
InChIKey
MZPDTOMKQCMETI-BJMVGYQFSA-N
Synonyms
2609-23-6; 2,6-Octadiene, 2,6-dimethyl-; (6E)-2,6-dimethylocta-2,6-diene; 2792-39-4; 2,6-Dimethyl-2-cis-6-octadiene; 2,6-Dimethyl-trans-2,6-octadiene; 2,6-DIMETHYL-2,6-OCTADIENE; (6E)-2,6-Dimethyl-2,6-octadiene; 2,6-Dimethyl-2-trans-6-octadiene; (6Z)-2,6-Dimethyl-2,6-octadiene; NSC310168; 2,6-Dimethyl 2,6-octadiene; DTXSID401015874; 2,6-dimethyl-octa-2,6trans-diene; ZINC1569111; (E)-2,6-Dimethyl-2,6-octadiene; 2,6-Dimethyl 2,6-octadiene (cis); (6E)-2,6-dimethyl-octa-2,6-diene; NSC-310168; (6Z)-2,6-Dimethyl-2,6-octadiene #; [(2E)-3,7-Dimethyl-2,6-octadienyl]
CAS 2792-39-4
PubChem CID 5365898
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Acyclic monoterpenoids

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: 138.25 ALogp: 4.1
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.414 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0.172 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.866
30% Bioavailability (F30%): 0.46

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.814 Plasma Protein Binding (PPB): 98.05%
Volume Distribution (VD): 3.868 Fu: 4.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.942 CYP1A2-substrate: 0.479
CYP2C19-inhibitor: 0.398 CYP2C19-substrate: 0.767
CYP2C9-inhibitor: 0.158 CYP2C9-substrate: 0.833
CYP2D6-inhibitor: 0.19 CYP2D6-substrate: 0.202
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.203

ADMET: Excretion

Clearance (CL): 12.566 Half-life (T1/2): 0.381

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.684
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.059
Skin Sensitization: 0.741 Carcinogencity: 0.045
Eye Corrosion: 0.967 Eye Irritation: 0.987
Respiratory Toxicity: 0.037
*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
ENC001424 0.618 D0M1PQ 0.405
ENC001434 0.618 D05XQE 0.344
ENC001720 0.579 D09XWD 0.319
ENC001719 0.579 D03VFL 0.268
ENC001467 0.537 D0Q9HF 0.186
ENC001649 0.525 D0Q6DX 0.182
ENC001564 0.500 D0X7XG 0.179
ENC001664 0.500 D0S7WX 0.169
ENC001606 0.478 D0W6DG 0.167
ENC000314 0.478 D03ZFG 0.167
*Note: the compound similarity was calculated by RDKIT.