Natural Product: ENC001047

NPs Basic Information

Download MOL File
Name
2,2,6-Trimethyl-1-oxaspiro[2.5]octan-4-one
Molecular Formula C10H16O2
IUPAC Name*
2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one
SMILES
CC1CCC2(C(=O)C1)C(O2)(C)C
InChI
InChI=1S/C10H16O2/c1-7-4-5-10(8(11)6-7)9(2,3)12-10/h7H,4-6H2,1-3H3
InChIKey
OFUGTKAUAMKFPM-UHFFFAOYSA-N
Synonyms
17677-87-1; 2,2,6-Trimethyl-1-oxaspiro[2.5]octan-4-one; (R)-Pulegone Oxide; NSC316069; 2,2,6-TRIMETHYL-1-OXASPIRO[2.5]OCTAN-8-ONE; p-Menthan-3-one, 4,8-epoxy-, trans-; 2,2,6-Trimethyl-1-oxaspiro(2.5)octan-4-one; 1-Oxaspiro[2.5]octan-4-one, 2,2,6-trimethyl-, cis-; Pulegonepoxid; pulegone oxide; trans-Pulegone Oxide; NSC 316069; 1,1,6-trimethyl-2-oxaspiro[2.5]octan-8-one; SCHEMBL9445749; DTXSID20938851; NSC-316069; FT-0674153; A934024; 2,2,6-Trimethyl-1-oxaspiro[2.5]octan-4-one, cis; 1-Oxaspiro[2.5]octan-4-one, 2,2,6-trimethyl-, (3R,6R)-rel-
CAS 17677-87-1
PubChem CID 330109
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: Menthane 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: 168.23 ALogp: 1.4
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 29.6 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.52

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.538 MDCK Permeability: 0.00002590
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.982 Plasma Protein Binding (PPB): 65.57%
Volume Distribution (VD): 1.428 Fu: 43.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.069 CYP1A2-substrate: 0.744
CYP2C19-inhibitor: 0.141 CYP2C19-substrate: 0.934
CYP2C9-inhibitor: 0.049 CYP2C9-substrate: 0.216
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.451
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.579

ADMET: Excretion

Clearance (CL): 9.879 Half-life (T1/2): 0.801

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.297
Drug-inuced Liver Injury (DILI): 0.829 AMES Toxicity: 0.778
Rat Oral Acute Toxicity: 0.604 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.1 Carcinogencity: 0.929
Eye Corrosion: 0.017 Eye Irritation: 0.157
Respiratory Toxicity: 0.588
*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
ENC001341 0.500 D0H1QY 0.429
ENC000481 0.364 D0A2AJ 0.246
ENC002301 0.351 D0U3GL 0.243
ENC005088 0.340 D0S3WH 0.243
ENC001082 0.333 D0V8HA 0.235
ENC000085 0.326 D0K0EK 0.233
ENC005519 0.326 D0K7LU 0.231
ENC002225 0.298 D0D2VS 0.227
ENC003480 0.294 D0G6AB 0.224
ENC002074 0.293 D0G8BV 0.218
*Note: the compound similarity was calculated by RDKIT.