Natural Product: ENC000526

NPs Basic Information

Download MOL File
Name
Ocimene
Molecular Formula C10H16
IUPAC Name*
3,7-dimethylocta-1,3,6-triene
SMILES
CC(=CCC=C(C)C=C)C
InChI
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
InChIKey
IHPKGUQCSIINRJ-UHFFFAOYSA-N
Synonyms
beta-Ocimene; 13877-91-3; 3,7-Dimethylocta-1,3,6-triene; OCIMENE; CHEBI:10436; 1,3,6-Octatriene,3,7-dimethyl-; (Z)-EC-OCIMENE; DSSTox_CID_27051; DSSTox_RID_82069; DSSTox_GSID_47051; beta-Ocimene (>90per cent); CHEMBL3187449; DTXSID70274135; 3,7-Dimethyl-1,3,6-octatrien; Tox21_302304; AKOS024319240; NCGC00256046-01; FT-0605370; E77940; Q27108635
CAS 13877-91-3
PubChem CID 18756
ChEMBL ID CHEMBL3187449
*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: 136.23 ALogp: 4.3
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: 0.402

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.434 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0.023 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.051
30% Bioavailability (F30%): 0.075

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.9 Plasma Protein Binding (PPB): 87.26%
Volume Distribution (VD): 4.122 Fu: 12.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.738 CYP1A2-substrate: 0.488
CYP2C19-inhibitor: 0.273 CYP2C19-substrate: 0.888
CYP2C9-inhibitor: 0.055 CYP2C9-substrate: 0.825
CYP2D6-inhibitor: 0.133 CYP2D6-substrate: 0.81
CYP3A4-inhibitor: 0.052 CYP3A4-substrate: 0.275

ADMET: Excretion

Clearance (CL): 14.171 Half-life (T1/2): 0.678

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.948
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.043 Maximum Recommended Daily Dose: 0.368
Skin Sensitization: 0.951 Carcinogencity: 0.736
Eye Corrosion: 0.977 Eye Irritation: 0.99
Respiratory Toxicity: 0.889
*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
ENC001568 1.000 D0M1PQ 0.268
ENC001664 0.610 D0H6VY 0.240
ENC001566 0.500 D05XQE 0.229
ENC002306 0.385 D09XWD 0.213
ENC001434 0.375 D0S7WX 0.186
ENC001718 0.368 D03VFL 0.182
ENC001641 0.367 D0F1GS 0.162
ENC000314 0.360 D0Z4NI 0.162
ENC001649 0.356 D0Q6DX 0.161
ENC001735 0.350 D06BLQ 0.157
*Note: the compound similarity was calculated by RDKIT.