Natural Product: ENC000164

NPs Basic Information

Download MOL File
Name
Butyl decyl phthalate
Molecular Formula C22H34O4
IUPAC Name*
1-O-butyl 2-O-decyl benzene-1,2-dicarboxylate
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
InChI=1S/C22H34O4/c1-3-5-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-6-4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3
InChIKey
NJMAFLHPUNGKOD-UHFFFAOYSA-N
Synonyms
BUTYL DECYL PHTHALATE; 89-19-0; Plasticizer BDP; Decyl butyl phthalate; 1,2-Benzenedicarboxylic acid, butyl decyl ester; Phthalic acid, butyl decyl ester; PX 114; 1-O-butyl 2-O-decyl benzene-1,2-dicarboxylate; B1O5S7879S; 1,2-Benzenedicarboxylicacid, 1-butyl 2-decyl ester; NSC-16200; EINECS 201-885-8; NSC 16200; BRN 1999817; UNII-B1O5S7879S; 1, butyl decyl ester; Butyl-n-decyl phthalate; WLN: 10OVR BVO4; SCHEMBL151839; 1-Butyl 2-decyl phthalate #; DTXSID7052600; NSC16200; PX-114; ZINC95703909; Phthalic acid, n-butyl-n-decyl ester; AKOS028108441; Q27274257
CAS 89-19-0
PubChem CID 6963
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: 362.5 ALogp: 8.0
HBD: 0 HBA: 4
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 26 QED Weighted: 0.3

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.752 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0.963 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 98.18%
Volume Distribution (VD): 1.686 Fu: 1.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.403 CYP1A2-substrate: 0.193
CYP2C19-inhibitor: 0.688 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.255 CYP2C9-substrate: 0.775
CYP2D6-inhibitor: 0.549 CYP2D6-substrate: 0.059
CYP3A4-inhibitor: 0.484 CYP3A4-substrate: 0.064

ADMET: Excretion

Clearance (CL): 9.194 Half-life (T1/2): 0.085

ADMET: Toxicity

hERG Blockers: 0.236 Human Hepatotoxicity (H-HT): 0.003
Drug-inuced Liver Injury (DILI): 0.275 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.938 Carcinogencity: 0.262
Eye Corrosion: 0.033 Eye Irritation: 0.987
Respiratory Toxicity: 0.047
*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
ENC000669 0.919 D0K8CI 0.450
ENC000291 0.901 D05ATI 0.391
ENC000156 0.839 D0Z5SM 0.376
ENC000090 0.733 D06ORU 0.374
ENC001801 0.699 D0OR6A 0.372
ENC000293 0.658 D00MLW 0.362
ENC000158 0.640 D0G2KD 0.347
ENC000616 0.634 D0P1RL 0.343
ENC000157 0.621 D00FGR 0.330
ENC000300 0.590 D07ILQ 0.327
*Note: the compound similarity was calculated by RDKIT.