Natural Product: ENC000012

NPs Basic Information

Download MOL File
Name
Benzaldehyde
Molecular Formula C7H6O
IUPAC Name*
benzaldehyde
SMILES
C1=CC=C(C=C1)C=O
InChI
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKey
HUMNYLRZRPPJDN-UHFFFAOYSA-N
Synonyms
benzaldehyde; 100-52-7; Benzoic aldehyde; Phenylmethanal; Benzenecarboxaldehyde; Benzenecarbonal; Benzenemethylal; Benzaldehyde FFC; Benzene carbaldehyde; Benzene carboxaldehyde; NCI-C56133; FEMA No. 2127; benzanoaldehyde; Benzylaldehyde; Benzoic acid aldehyde; Benzoyl hydride; Caswell No. 076; Phenylformaldehyde; Benzadehyde; Benzyaldehyde; NSC 7917; Benzaldehyde [NF]; NSC-7917; MFCD00003299; CHEMBL15972; TA269SD04T; CHEBI:17169; Phenylmethanal benzenecarboxaldehyde; Benzaldehyde (NF); NCGC00091819-01; NCGC00091819-02; DSSTox_CID_134; Benzaldehyde, methyl-; DSSTox_RID_79432; DSSTox_GSID_39241; benzaldehyd; Benzaldehyde (natural); Benzaldhyde; BDBM50139371; CAS-100-52-7; CCRIS 2376; HSDB 388; EINECS 202-860-4; UN1990; EPA Pesticide Chemical Code 008601; benzaidehyde; benzaldehvde; benzaldehye; benzaldeyde; UNII-TA269SD04T; phenyl-methanone; AI3-09931; Benzene methylal; Aromatic aldehyde; Benzoylwasserstoff; (phenyl)methanone; Benzaldehyde,(S); PhCHO; Natural Benzaldehyde; 55279-75-9; 2vj1; Benzaldehyde-[13C6]; WLN: VHR; BENZALDEHYDE [II]; BENZALDEHYDE [MI]; SCHEMBL573; BENZALDEHYDE [FCC]; BENZALDEHYDE [FHFI]; BENZALDEHYDE [HSDB]; BENZALDEHYDE [INCI]; EC 202-860-4; BENZALDEHYDE [VANDF]; BENZALDEHYDE [MART.]; ghl.PD_Mitscher_leg0.170; BENZALDEHYDE [USP-RS]; Benzaldehyde, AR, >=99%; Benzaldehyde, LR, >=99%; BIDD:ER0249; DTXSID8039241; BDBM60953; Benzaldehyde, analytical standard; NSC7917; Ald3-H_000012; ZINC895145; BENZALDEHYDE [USP IMPURITY]; Benzaldehyde, >=98%, FG, FCC; Ald3.1-H_000160; Ald3.1-H_000479; Ald3.1-H_000798; Tox21_113069; Tox21_113244; Tox21_200634; MFCD00801585; s5574; STL194067; Benzaldehyde, for synthesis, 95.0%; AKOS000119172; Benzaldehyde [UN1990] [Class 9]; CCG-266041; NA 1989; Benzaldehyde, purum, >=98.0% (GC); Benzaldehyde, ReagentPlus(R), >=99%; NCGC00091819-03; NCGC00258188-01; 8013-76-1; FENTANYL IMPURITY E [EP IMPURITY]; PS-11959; Benzaldehyde, natural, >=98%, FCC, FG; DB-023673; B2379; Benzaldehyde, SAJ special grade, >=98.0%; FT-0622622; FT-0622626; TRIBENOSIDE IMPURITY C [EP IMPURITY]; Benzaldehyde, Vetec(TM) reagent grade, 98%; Benzaldehyde 1000 microg/mL in Dichloromethane; Benzaldehyde, puriss. p.a., >=99.0% (GC); BENZYL ALCOHOL IMPURITY A [EP IMPURITY]; C00193; C00261; D02314; A800226; FENTANYL CITRATE IMPURITY E [EP IMPURITY]; Q372524; SR-01000944375; AMFETAMINE SULFATE IMPURITY D [EP IMPURITY]; Benzaldehyde, purified by redistillation, >=99.5%; SR-01000944375-1; BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY]; GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY]; F1294-0144; HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY]; BENZOYLL PEROXIDE HYDROUS IMPURITY A [EP IMPURITY]; Benzaldehyde, European Pharmacopoeia (EP) Reference Standard; Benzaldehyde, United States Pharmacopeia (USP) Reference Standard; Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 100-52-7
PubChem CID 240
ChEMBL ID CHEMBL15972
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoyl derivatives
          • Direct Parent: Benzoyl derivatives

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: 106.12 ALogp: 1.5
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.5

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.306 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.091
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.974 Plasma Protein Binding (PPB): 75.02%
Volume Distribution (VD): 1.332 Fu: 20.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.918 CYP1A2-substrate: 0.131
CYP2C19-inhibitor: 0.186 CYP2C19-substrate: 0.405
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.33
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.319
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.219

ADMET: Excretion

Clearance (CL): 5.971 Half-life (T1/2): 0.777

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.024
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.049
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.423 Carcinogencity: 0.058
Eye Corrosion: 0.989 Eye Irritation: 0.997
Respiratory Toxicity: 0.98
*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
ENC000204 0.643 D01ZJK 0.543
ENC000023 0.625 D0X9RY 0.455
ENC001736 0.588 D05OIS 0.438
ENC001091 0.543 D0T3LF 0.378
ENC000053 0.531 D05BMG 0.378
ENC001615 0.529 D0H0HJ 0.378
ENC000064 0.483 D0P9AC 0.368
ENC000052 0.483 D0R1CR 0.366
ENC001616 0.463 D0U0RZ 0.359
ENC000192 0.455 D0L1WV 0.358
*Note: the compound similarity was calculated by RDKIT.