Natural Product: ENC000989

NPs Basic Information

Download MOL File
Name
Di-n-2-propylpentylphthalate
Molecular Formula C24H38O4
IUPAC Name*
bis(2-propylpentyl) benzene-1,2-dicarboxylate
SMILES
CCCC(CCC)COC(=O)C1=CC=CC=C1C(=O)OCC(CCC)CCC
InChI
InChI=1S/C24H38O4/c1-5-11-19(12-6-2)17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-20(13-7-3)14-8-4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
InChIKey
KIYUVQCUDDMZRE-UHFFFAOYSA-N
Synonyms
Di-n-2-propylpentylphthalate; 70910-37-1; phthalic acid di(2-propylpentyl)ester; bis(2-propylpentyl) benzene-1,2-dicarboxylate; 1,2-Benzenedicarboxylic acid, bis(2-propylpentyl) ester; DTXSID90221141; CHEBI:178062; Phthalic acid, di(2-propylpentyl) ester
CAS 70910-37-1
PubChem CID 191964
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic acid 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: 390.6 ALogp: 7.4
HBD: 0 HBA: 4
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 28 QED Weighted: 0.345

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.006 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.998 Pgp-substrate: 0.652
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.017 Plasma Protein Binding (PPB): 98.95%
Volume Distribution (VD): 1.861 Fu: 1.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.12 CYP1A2-substrate: 0.254
CYP2C19-inhibitor: 0.658 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.289 CYP2C9-substrate: 0.417
CYP2D6-inhibitor: 0.6 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.544 CYP3A4-substrate: 0.117

ADMET: Excretion

Clearance (CL): 7.398 Half-life (T1/2): 0.077

ADMET: Toxicity

hERG Blockers: 0.162 Human Hepatotoxicity (H-HT): 0.017
Drug-inuced Liver Injury (DILI): 0.112 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.821 Carcinogencity: 0.51
Eye Corrosion: 0.023 Eye Irritation: 0.976
Respiratory Toxicity: 0.038
*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
ENC000290 0.696 D03LGY 0.379
ENC000157 0.593 D0X4FM 0.354
ENC001802 0.548 D0K8CI 0.309
ENC000155 0.500 D0VL8Q 0.289
ENC005690 0.500 D0N6CR 0.271
ENC001801 0.495 D0P5GE 0.263
ENC000586 0.494 D05KON 0.263
ENC000669 0.490 D06ORU 0.261
ENC000090 0.489 D0S5CU 0.254
ENC000300 0.488 D06IAQ 0.254
*Note: the compound similarity was calculated by RDKIT.