Natural Product: ENC000802

NPs Basic Information

Download MOL File
Name
Piperitone oxide
Molecular Formula C10H16O2
IUPAC Name*
6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILES
CC(C)C1CCC2(C(C1=O)O2)C
InChI
InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3
InChIKey
IAFONZHDZMCORS-UHFFFAOYSA-N
Synonyms
Piperitone oxide; 1,2-Epoxy-p-menthane-3-one; 5286-38-4; Pipertone, oxide; Piperitone 1-oxide; Piperitoneoxide; p-Menthan-3-one, 1,2-epoxy-; 6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one; 7-Oxabicyclo[4.1.0]heptan-2-one, 6-methyl-3-(1-methylethyl)-; 7-Oxabicyclo(4.1.0)heptan-2-one, 6-methyl-3-(1-methylethyl)-; UNII-88UA85L5VI; Piperitonoxid; Piperiton epoxid; EINECS 226-125-2; NSC 316068; p-Menthan-3-one,2-epoxy-; SCHEMBL909590; 88UA85L5VI; DTXSID1052167; 6-Methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one; NSC316068; NSC-316068; FT-0699759; 3-Isopropyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one #; 6-Methyl-3-(1-methylethyl)-7-oxabicyclo(4.1.0)heptan-2-one
CAS 5286-38-4
PubChem CID 92998
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

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: 168.23 ALogp: 1.8
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 29.6 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.562

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.373 MDCK Permeability: 0.00002590
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.893 Plasma Protein Binding (PPB): 61.54%
Volume Distribution (VD): 1.702 Fu: 38.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.075 CYP1A2-substrate: 0.718
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.917
CYP2C9-inhibitor: 0.039 CYP2C9-substrate: 0.102
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.455
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.377

ADMET: Excretion

Clearance (CL): 14.569 Half-life (T1/2): 0.616

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.339
Drug-inuced Liver Injury (DILI): 0.693 AMES Toxicity: 0.223
Rat Oral Acute Toxicity: 0.559 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.436 Carcinogencity: 0.115
Eye Corrosion: 0.948 Eye Irritation: 0.821
Respiratory Toxicity: 0.746
*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
ENC000165 0.356 D0H1QY 0.271
ENC001824 0.327 D04CSZ 0.245
ENC004835 0.322 D0K7LU 0.227
ENC002277 0.322 D0S3WH 0.222
ENC001281 0.319 D0A2AJ 0.206
ENC002065 0.316 D0C7JF 0.205
ENC005928 0.305 D0U3GL 0.192
ENC004915 0.300 D04ATM 0.188
ENC003266 0.300 D0U4VT 0.188
ENC000872 0.298 D0V8HA 0.185
*Note: the compound similarity was calculated by RDKIT.