Natural Product: ENC001683

NPs Basic Information

Download MOL File
Name
2-Octene
Molecular Formula C8H16
IUPAC Name*
(E)-oct-2-ene
SMILES
CCCCC/C=C/C
InChI
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKey
ILPBINAXDRFYPL-HWKANZROSA-N
Synonyms
trans-2-Octene; 2-OCTENE; 13389-42-9; (E)-2-Octene; (E)-oct-2-ene; 2-Octene, (2E)-; 2-Octene, (E)-; OCTENE-2; (2E)-2-Octene; G13G1YR8YW; 111-67-1; trans-Oct-2-ene; UNII-G13G1YR8YW; MFCD00009532; NSC-97522; NSC-244460; EINECS 203-894-2; EINECS 236-463-2; NSC 66572; Z-2-Octene; (2E)-oct-2-ene; trans-2-Octene, 97%; 2-OCTENE, TRANS-; CHEBI:88820; DTXSID30872994; 2-Octene, cis + trans, 98%; CHEBI:167529; ZINC1693961; NSC 97522; NSC244460; LS-13494; O0132; Q24735790
CAS 13389-42-9
PubChem CID 5364448
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Unsaturated aliphatic hyd
          • Direct Parent: Unsaturated aliphatic hyd

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: 112.21 ALogp: 3.7
HBD: 0 HBA: 0
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.382

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.278 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.401
30% Bioavailability (F30%): 0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.956 Plasma Protein Binding (PPB): 97.95%
Volume Distribution (VD): 5.789 Fu: 3.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.76
CYP2C19-inhibitor: 0.433 CYP2C19-substrate: 0.543
CYP2C9-inhibitor: 0.2 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.163 CYP2D6-substrate: 0.412
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.139

ADMET: Excretion

Clearance (CL): 6.295 Half-life (T1/2): 0.435

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.031
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.137
Skin Sensitization: 0.852 Carcinogencity: 0.05
Eye Corrosion: 0.992 Eye Irritation: 0.987
Respiratory Toxicity: 0.215
*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
ENC001684 0.710 D01QLH 0.333
ENC001656 0.595 D0UE9X 0.274
ENC001255 0.567 D0O1TC 0.250
ENC001597 0.567 D0O1PH 0.239
ENC001644 0.550 D0N3NO 0.215
ENC001668 0.529 D06FEA 0.213
ENC001598 0.515 D0OR6A 0.212
ENC001696 0.486 D0AY9Q 0.208
ENC001693 0.474 D08SJZ 0.207
ENC004479 0.472 D0U5CE 0.203
*Note: the compound similarity was calculated by RDKIT.