Natural Product: ENC000295

NPs Basic Information

Download MOL File
Name
Benzoin
Molecular Formula C14H12O2
IUPAC Name*
2-hydroxy-1,2-diphenylethanone
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChIKey
ISAOCJYIOMOJEB-UHFFFAOYSA-N
Synonyms
BENZOIN; 119-53-9; 2-Hydroxy-1,2-diphenylethanone; 2-Hydroxy-2-phenylacetophenone; Benzoylphenylcarbinol; DL-BENZOIN; Ethanone, 2-hydroxy-1,2-diphenyl-; 579-44-2; alpha-Hydroxybenzyl phenyl ketone; Phenylbenzoyl carbinol; (+-)-Benzoin; 2-hydroxy-1,2-diphenylethan-1-one; alpha-Hydroxy-alpha-phenylacetophenone; Aerozoin; Phenyl-alpha-hydroxybenzyl ketone; FEMA No. 2132; NCI-C50011; Acetophenone, 2-hydroxy-2-phenyl-; NSC 8082; Wy 42956; Hydroxy-2-phenyl acetophenone; 2-hydroxy-1,2-diphenyl-ethanone; 2-hydroxy-1,2-di(phenyl)ethanone; NSC-8082; a-Hydroxybenzyl phenyl ketone; CHEMBL190677; L7J6A1NE81; CHEBI:17682; 2-hydroxy-1,2-diphenyl ethanone; Phenyl-.alpha.-hydroxybenzyl ketone; Ketone, .alpha.-hydroxybenzyl phenyl; NCGC00091396-02; .alpha.-Hydroxy-.alpha.-phenylacetophenone; DSSTox_CID_144; DSSTox_RID_75397; DSSTox_GSID_20144; desyl alcohol; DL-Benzoin; Desyl alcohol;(+/-)-2-Hydroxy-2-phenylacetophenone; CCRIS 75; CAS-119-53-9; (RS)-Benzoin; Benzoin (VAN); HSDB 384; Ketone, alpha-hydroxybenzyl phenyl; EINECS 204-331-3; EINECS 209-441-5; MFCD00004496; Fenyl-alpha-hydroxybenzylketon [Czech]; benzoine; BRN 0391839; UNII-L7J6A1NE81; Fenyl-alpha-hydroxybenzylketon; WY-42956; AI3-00851; Benzoin absolute; CCRIS 9123; Alpha-hydroxy-a-phenylacetophenone; PhCH(OH)COPh; PhCOCH(OH)Ph; Benzoin, 98%; (+/-)-benzoin; (1)-2-Hydroxy-1,2-diphenylethan-1-one; Benzoin, >=98%; BENZOIN [MI]; (.+/-.)-Benzoin; WLN: QYR&VR; SCHEMBL145; EC 204-331-3; Hyperabsolute benzoin, Siam; Benzoin, analytical standard; Oprea1_687165; 4-08-00-01279 (Beilstein Handbook Reference); 9000-72-0; MLS002152893; a-Hydroxy-a-phenylacetophenone; FEMA No. 2133; 2-hydroxy-2-phenyl-acetophenone; BENZOIN, (+/-)-; DTXSID1020144; Fenyl-.alpha.-hydroxybenzylketon; BDBM22728; FEMA 2132; HSDB 1929; NSC8082; alpha -Hydroxybenzyl phenyl ketone; HMS3039I03; Phenyl-alpha -hydroxybenzyl ketone; .alpha.-Hydroxybenzyl phenyl ketone; HY-B1550; Tox21_111126; Tox21_201888; Tox21_302790; STK358785; AKOS000118894; AKOS016038141; Tox21_111126_1; 2-Hydroxy-1,2-diphenylethanone, 9CI; Benzoin 100 microg/mL in Acetonitrile; CS-W020562; DB14020; alpha -Hydroxy-alpha -phenylacetophenone; NCGC00091396-01; NCGC00091396-03; NCGC00091396-05; NCGC00256433-01; NCGC00259437-01; AC-11139; Benzoin, Vetec(TM) reagent grade, 98%; BS-14748; SMR001224505; DB-018065; B0079; B0222; Benzoin Zone Refined (number of passes:40); Benzoin, purified by sublimation, >=99.5%; FT-0612530; FT-0626841; FT-0635908; FT-0635909; EN300-18095; C01408; D77908; (+/-)-2-HYDROXY-1,2-DIPHENYLETHANONE; A804309; AE-848/06163047; Ethanone, 2-hydroxy-1,2-diphenyl-, (.+/-.)-; Q426819; SR-01000854680; J-004149; J-509605; SR-01000854680-2; Z57160197; F0001-0307; Ethanone, 2-hydroxy-1,2-diphenyl-, mixt. with aloe, storax and Tolu Balsam, tincture
CAS 119-53-9
PubChem CID 8400
ChEMBL ID CHEMBL190677
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Stilbenes
        • Subclass: Benzoins
          • Direct Parent: Benzoins

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: 2.1
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.792

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.667 MDCK Permeability: 0.00002650
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.792
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.509 Plasma Protein Binding (PPB): 90.97%
Volume Distribution (VD): 0.548 Fu: 3.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.474 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.498 CYP2C19-substrate: 0.21
CYP2C9-inhibitor: 0.341 CYP2C9-substrate: 0.18
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.305
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.315

ADMET: Excretion

Clearance (CL): 1.24 Half-life (T1/2): 0.564

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.73 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.24 Carcinogencity: 0.048
Eye Corrosion: 0.003 Eye Irritation: 0.664
Respiratory Toxicity: 0.055
*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
ENC000093 0.642 D0G1VX 0.576
ENC000077 0.576 D07HQC 0.538
ENC001449 0.554 D0J5RN 0.538
ENC000461 0.467 D04DXN 0.531
ENC001523 0.456 D0W9WF 0.478
ENC000326 0.446 D01FGR 0.464
ENC001428 0.439 D0W2AN 0.438
ENC001737 0.437 D08HRJ 0.438
ENC000651 0.434 D03XYW 0.426
ENC000013 0.420 D0E3OF 0.423
*Note: the compound similarity was calculated by RDKIT.