Natural Product: ENC000828

NPs Basic Information

Download MOL File
Name
Norbornyl acetate
Molecular Formula C9H14O2
IUPAC Name*
2-bicyclo[2.2.1]heptanyl acetate
SMILES
CC(=O)OC1CC2CCC1C2
InChI
InChI=1S/C9H14O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3
InChIKey
YXNICIBZSREEPY-UHFFFAOYSA-N
Synonyms
Norbornyl acetate; 2-Norbornyl acetate; 34640-76-1; Bicyclo[2.2.1]hept-2-yl acetate; Bicyclo[2.2.1]heptan-2-ol, acetate; Norborneol acetate; Bicyclo(2.2.1)heptan-2-ol, acetate; Bicyclo(2.2.1)heptan-2-ol, 2-acetate; Bicyclo(2.2.1)hept-2-yl acetate; Bicyclo[2.2.1]heptan-2-ol, 2-acetate; EINECS 252-123-6; NSC 529406; BICYCLO[2.2.1]HEPTAN-2-YL ACETATE; SCHEMBL2623615; DTXSID60885592; NSC529406; AKOS024341080; NSC-529406; Acetic acid, bicyclo[2.2.1]hept-2-yl ester
CAS 34640-76-1
PubChem CID 101199
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: Bicyclic 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: 154.21 ALogp: 1.9
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.542

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.516 MDCK Permeability: 0.00005310
Pgp-inhibitor: 0.009 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.04

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 38.76%
Volume Distribution (VD): 0.955 Fu: 57.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.084 CYP1A2-substrate: 0.144
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.737
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.806
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.572
CYP3A4-inhibitor: 0.113 CYP3A4-substrate: 0.295

ADMET: Excretion

Clearance (CL): 6.19 Half-life (T1/2): 0.609

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.429
Drug-inuced Liver Injury (DILI): 0.591 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.387
Skin Sensitization: 0.944 Carcinogencity: 0.394
Eye Corrosion: 0.881 Eye Irritation: 0.974
Respiratory Toxicity: 0.304
*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
ENC000578 0.417 D0R7WU 0.444
ENC001166 0.360 D04URO 0.246
ENC002662 0.308 D07CNL 0.243
ENC003152 0.302 D0O5SZ 0.230
ENC005378 0.281 D0RD5W 0.230
ENC001908 0.281 D0K0KH 0.227
ENC000644 0.265 D05HXX 0.220
ENC004001 0.264 D06PTA 0.210
ENC004129 0.259 D0S0AS 0.210
ENC003367 0.254 D04XPW 0.208
*Note: the compound similarity was calculated by RDKIT.