Natural Product: ENC002306

NPs Basic Information

Download MOL File
Name
(Z)-beta-Ocimene epoxide
Molecular Formula C10H16O
IUPAC Name*
2,2-dimethyl-3-[(2Z)-3-methylpenta-2,4-dienyl]oxirane
SMILES
C/C(=C/CC1C(O1)(C)C)/C=C
InChI
InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6-
InChIKey
LIMXJCIGROLRED-VURMDHGXSA-N
Synonyms
cis-Myroxide; (Z)-Myroxide; (Z)-beta-Ocimene epoxide; (Z)-6,7-Epoxyocimene; (Z)-.beta.-Ocimene epoxide; 4L6651QT3T; 1,3-Octadiene, 6,7-epoxy-3,7-dimethyl-, (Z)-; 33281-83-3; 2,2-Dimethyl-3-((2Z)-3-methyl-2,4-pentadien-1-yl)oxirane; Oxirane, 2,2-dimethyl-3-((2Z)-3-methyl-2,4-pentadien-1-yl)-; beta-Ocimene epoxide, (Z)-; Oxirane, 2,2-dimethyl-3-[(2Z)-3-methyl-2,4-pentadien-1-yl]-; UNII-4L6651QT3T; .BETA.-OCIMENE EPOXIDE, (Z)-; Q27896140; (Z)-2,2-Dimethyl-3-(3-methylpenta-2,4-dien-1-yl)oxirane; Oxirane, 2,2-dimethyl-3-(3-methyl-2,4-pentadienyl)-, (Z)-; Oxirane, 2,2-dimethyl-3-[(2Z)-3-methyl-2,4-pentadienyl]-
CAS 33281-83-3
PubChem CID 14701631
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Epoxides
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Epoxides

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: 152.23 ALogp: 2.9
HBD: 0 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 12.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.445

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.272 MDCK Permeability: 0.00002500
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.925 Plasma Protein Binding (PPB): 81.92%
Volume Distribution (VD): 1.543 Fu: 9.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.103 CYP1A2-substrate: 0.16
CYP2C19-inhibitor: 0.063 CYP2C19-substrate: 0.863
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.068
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.302
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.375

ADMET: Excretion

Clearance (CL): 10.689 Half-life (T1/2): 0.562

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.502
Drug-inuced Liver Injury (DILI): 0.108 AMES Toxicity: 0.09
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.373
Skin Sensitization: 0.31 Carcinogencity: 0.858
Eye Corrosion: 0.923 Eye Irritation: 0.977
Respiratory Toxicity: 0.965
*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
ENC000526 0.385 D0H6VY 0.280
ENC001568 0.385 D0S7WX 0.181
ENC003102 0.333 D0M1PQ 0.174
ENC000847 0.308 D0FG6M 0.167
ENC001735 0.302 D0U4VT 0.152
ENC001734 0.302 D0W6DG 0.147
ENC004455 0.297 D02DGU 0.145
ENC001664 0.283 D0G3PI 0.145
ENC001564 0.283 D00DKK 0.145
ENC001566 0.268 D09JBP 0.143
*Note: the compound similarity was calculated by RDKIT.