Natural Product: ENC000077

NPs Basic Information

Download MOL File
Name
Benzyl Benzoate
Molecular Formula C14H12O2
IUPAC Name*
benzyl benzoate
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
SESFRYSPDFLNCH-UHFFFAOYSA-N
Synonyms
BENZYL BENZOATE; 120-51-4; Ascabiol; Benzoic acid benzyl ester; Benzoic acid, phenylmethyl ester; Benylate; Novoscabin; Benzoic acid, benzyl ester; Scabiozon; Scabitox; Scobenol; Ascabin; Phenylmethyl benzoate; Benzyl phenylformate; Benzylets; Colebenz; Peruscabin; Scabagen; Scabanca; benzylbenzoate; Vanzoate; Scabide; Venzonate; Benzyl benzenecarboxylate; Benzylis benzoas; Benzyl alcohol benzoic ester; Benzylbenzenecarboxylate; Benzylester kyseliny benzoove; BENZOIC ACID PHENYLMETHYLESTER; FEMA No. 2138; NSC 8081; NSC-8081; CHEMBL1239; Antiscabiosum; CHEBI:41237; N863NB338G; NCGC00094981-03; Peruscabina; DSSTox_CID_9153; Benzylum benzoicum; DSSTox_RID_78686; DSSTox_GSID_29153; Benzoesaeurebenzylester; Caswell No. 082; Venzoate; FEMA Number 2138; Benzyl benzoate, analytical standard; Benzyl benzoate (natural); BZM; CAS-120-51-4; SMR000471875; HSDB 208; EINECS 204-402-9; Benzylester kyseliny benzoove [Czech]; EPA Pesticide Chemical Code 009501; benzylbenzoat; BRN 2049280; Benzyl benzoate [USP:JAN]; Acarobenzyl; Benzevan; Bengal; benzyl-benzoate; UNII-N863NB338G; AI3-00523; 1dzm; Benylate (TN); benzoic acid benzyl; MFCD00003075; Spectrum_001240; Benzoic acid-benzyl ester; Spectrum2_000532; Spectrum3_001757; Spectrum4_000773; Spectrum5_001128; WLN: RVO1R; Benzyl benzoate, >=99%; EC 204-402-9; SCHEMBL3038; BENZYL BENZOATE [II]; BENZYL BENZOATE [MI]; BENZYL BENZOATE BP98; BSPBio_003494; KBioGR_001186; KBioSS_001720; 4-09-00-00307 (Beilstein Handbook Reference); MLS001066412; MLS001336003; MLS001336004; BENZYL BENZOATE [FCC]; BENZYL BENZOATE [JAN]; BENZYLOXY PHENYL KETONE; DivK1c_000204; SPECTRUM1503002; SPBio_000543; Benzyl benzoate (JP17/USP); BENZYL BENZOATE [FHFI]; BENZYL BENZOATE [HSDB]; BENZYL BENZOATE [INCI]; ZINC1021; BENZYL BENZOATE [MART.]; DTXSID8029153; BENZOIC ACID,BENZYL ESTER; HMS500K06; KBio1_000204; KBio2_001720; KBio2_004288; KBio2_006856; KBio3_002714; BENZYL BENZOATE [USP-RS]; BENZYL BENZOATE [WHO-DD]; BENZYL BENZOATE [WHO-IP]; NSC8081; NINDS_000204; HMS1921P16; HMS2092F20; HMS2269D24; Pharmakon1600-01503002; HY-B0935; Tox21_111372; Tox21_201337; Tox21_303418; BDBM50134035; CCG-39578; NSC758204; s4599; STL183088; BENZYL BENZOATE [EP IMPURITY]; BENZYL BENZOATE [ORANGE BOOK]; AKOS003495939; BENZYL BENZOATE [EP MONOGRAPH]; BENZYL BENZOATE [USP IMPURITY]; Benzyl benzoate, >=99%, FCC, FG; Tox21_111372_1; BENZYL BENZOATE [USP MONOGRAPH]; DB00676; NSC-758204; BENZYLIS BENZOAS [WHO-IP LATIN]; IDI1_000204; Benzyl benzoate, for synthesis, 99.0%; NCGC00094981-01; NCGC00094981-02; NCGC00094981-04; NCGC00094981-05; NCGC00094981-07; NCGC00257502-01; NCGC00258889-01; AC-17033; LS-14279; SBI-0051748.P002; DB-041563; B0064; FT-0622708; Benzyl benzoate, natural, >=99%, FCC, FG; Benzyl benzoate, ReagentPlus(R), >=99.0%; Benzyl benzoate, SAJ first grade, >=98.0%; Benzyl benzoate, tested according to Ph.Eur.; A14577; A19449; Benzyl benzoate, SAJ special grade, >=99.0%; D01138; AB00052298_07; Benzyl benzoate, Vetec(TM) reagent grade, 98%; EN300-7323193; Benzyl benzoate, meets USP testing specifications; Q413755; SR-01000763773; Benzoic acid-benzyl ester 5000 microg/mL in Hexane; Q-200696; SR-01000763773-2; BRD-K52072429-001-06-1; Z19825582; Benzoic acid-benzyl ester 100 microg/mL in Acetonitrile; Benzoic acid benzyl ester; Benzoic acid phenylmethyl ester; Benzyl benzoate, certified reference material, TraceCERT(R); Benzyl benzoate, United States Pharmacopeia (USP) Reference Standard; Benzyl benzoate, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 120-51-4
PubChem CID 2345
ChEMBL ID CHEMBL1239
*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: 212.24 ALogp: 4.0
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.723

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.484 MDCK Permeability: 0.00003250
Pgp-inhibitor: 0.014 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.584
30% Bioavailability (F30%): 0.091

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.25 Plasma Protein Binding (PPB): 97.92%
Volume Distribution (VD): 0.931 Fu: 2.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.983 CYP1A2-substrate: 0.235
CYP2C19-inhibitor: 0.958 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.713 CYP2C9-substrate: 0.098
CYP2D6-inhibitor: 0.077 CYP2D6-substrate: 0.103
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 12.285 Half-life (T1/2): 0.803

ADMET: Toxicity

hERG Blockers: 0.154 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.872 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.505 Carcinogencity: 0.42
Eye Corrosion: 0.043 Eye Irritation: 0.988
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
ENC001523 0.667 D0G1VX 1.000
ENC000093 0.630 D04DXN 0.597
ENC001449 0.594 D0T5UL 0.478
ENC000295 0.576 D0J5RN 0.464
ENC001737 0.561 D07HQC 0.464
ENC000302 0.547 D0D4PB 0.444
ENC000308 0.500 D0H6TP 0.444
ENC000175 0.500 D0X2DK 0.440
ENC005603 0.488 D03HCZ 0.439
ENC003208 0.473 D06FZX 0.427
*Note: the compound similarity was calculated by RDKIT.