Natural Product: ENC000625

NPs Basic Information

Download MOL File
Name
9-Decenyl acetate
Molecular Formula C12H22O2
IUPAC Name*
dec-9-enyl acetate
SMILES
CC(=O)OCCCCCCCCC=C
InChI
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-11H2,2H3
InChIKey
PIQXMYAEJSMANF-UHFFFAOYSA-N
Synonyms
9-Decenyl acetate; 50816-18-7; 9-Decen-1-ol, acetate; 9-Decen-1-yl acetate; Acetic acid 9-decen-1-yl ester; Decenyl acetate; dec-9-enyl acetate; 9-Decen-1-ol, 1-acetate; 10-Acetoxy-1-decene; dec-9-en-1-yl acetate; Acetic acid 9-decenyl ester; I999R8F793; EINECS 256-784-1; BRN 1765355; AI3-34397; UNII-I999R8F793; ACETICACID9-DECEN-1-YLESTER; ACETIC ACID, 9-DECENYL ESTER; Acetic acid 9-decenyl; DSSTox_CID_27125; DSSTox_RID_82132; 1-ACETOXY-9-DECENE; DSSTox_GSID_47125; 4-02-00-00195 (Beilstein Handbook Reference); SCHEMBL585734; 9-DECEN-1-OL ACETATE; CHEMBL3185404; DTXSID4047125; ZINC2005649; Tox21_302671; MFCD00036512; AKOS024264142; NCGC00256826-01; CAS-50816-18-7; A1093; CS-0453149; FT-0738385; D88376; Q27280605
CAS 50816-18-7
PubChem CID 39801
ChEMBL ID CHEMBL3185404
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohol esters
          • Direct Parent: Fatty alcohol esters

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: 198.3 ALogp: 4.0
HBD: 0 HBA: 2
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 14 QED Weighted: 0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.599 MDCK Permeability: 0.00002880
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.735
30% Bioavailability (F30%): 0.953

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.998 Plasma Protein Binding (PPB): 86.46%
Volume Distribution (VD): 1.201 Fu: 27.53%

ADMET: Metabolism

CYP1A2-inhibitor: 0.966 CYP1A2-substrate: 0.276
CYP2C19-inhibitor: 0.726 CYP2C19-substrate: 0.173
CYP2C9-inhibitor: 0.405 CYP2C9-substrate: 0.78
CYP2D6-inhibitor: 0.106 CYP2D6-substrate: 0.237
CYP3A4-inhibitor: 0.528 CYP3A4-substrate: 0.175

ADMET: Excretion

Clearance (CL): 3.687 Half-life (T1/2): 0.504

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.014
Drug-inuced Liver Injury (DILI): 0.065 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.955 Carcinogencity: 0.36
Eye Corrosion: 0.981 Eye Irritation: 0.991
Respiratory Toxicity: 0.441
*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
ENC001205 0.773 D0Z5BC 0.630
ENC001152 0.765 D05ATI 0.365
ENC000259 0.660 D0AY9Q 0.350
ENC000455 0.628 D0Y8DP 0.333
ENC000494 0.620 D0Z5SM 0.329
ENC000273 0.587 D0E4WR 0.321
ENC001675 0.576 D0O1PH 0.313
ENC000647 0.565 D0G2KD 0.312
ENC000460 0.558 D0O1TC 0.291
ENC000510 0.551 D03ZJE 0.289
*Note: the compound similarity was calculated by RDKIT.