Natural Product: ENC001121

NPs Basic Information

Download MOL File
Name
3-(4-Isopropylphenyl)-2-methylpropanal
Molecular Formula C13H18O
IUPAC Name*
2-methyl-3-(4-propan-2-ylphenyl)propanal
SMILES
CC(C)C1=CC=C(C=C1)CC(C)C=O
InChI
InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
InChIKey
ZFNVDHOSLNRHNN-UHFFFAOYSA-N
Synonyms
103-95-7; Cyclamen aldehyde; 3-(4-Isopropylphenyl)-2-methylpropanal; 3-(4-Isopropylphenyl)isobutyraldehyde; Cyclamal; Cymal; Aldehyde B; 3-p-Cumenyl-2-methylpropionaldehyde; 2-Methyl-3-(p-isopropylphenyl)propionaldehyde; FEMA No. 2743; 2-methyl-3-(4-propan-2-ylphenyl)propanal; 3-(p-Isopropylphenyl)-2-methylpropionaldehyde; 2-Methyl-3-[4-(Propan-2-Yl)Phenyl]Propanal; Benzenepropanal, .alpha.-methyl-4-(1-methylethyl)-; xi-3-(4-Isopropylphenyl)-2-methylpropanal; 4U37UX0E1E; 3-(4-Isopropylphenyl)-2-methylpropionaldehyde; .alpha.-Methyl-p-isopropylhydrocinnamic aldehyde; Cyclaviol; Isopropylmethylhydrocinnamaldehyde; 4-Isopropyl-alpha-methylhydrocinnamaldehyde; EINECS 203-161-7; Hydrocinnamaldehyde, isopropylmethyl-; 2-METHYL-3-(4-(PROPAN-2-YL)PHENYL)PROPANAL; BRN 2047689; UNII-4U37UX0E1E; alpha-Methyl-p-isopropylhydrocinnamaldehyde; p-Isopropyl-alpha-methylhydrocinnamaldehyde; AI3-03941; alpha-Methyl-p-isopropylphenylpropylaldehyde; p-Isopropyl-alpha-methyl-hydrocinnamaldehyde; 4-Isopropyl-alpha-methylhydrocinnamic aldehyde; alpha-Methyl-4-(1-methylethyl)benzenepropanal; p-Isopropyl-alpha-methylhydrocinnamic aldehyde; Benzenepropanal, alpha-methyl-4-(1-methylethyl)-; HYDROCINNAMALDEHYDE, p-ISOPROPYL-alpha-METHYL-; CYCLAMENALDEHYDE; EC 203-161-7; SCHEMBL1148; DSSTox_CID_24769; DSSTox_RID_80460; DSSTox_GSID_44769; 4-07-00-00788 (Beilstein Handbook Reference); CYCLAMEN ALDEHYDE [FCC]; CHEMBL3183483; CYCLAMEN ALDEHYDE [INCI]; DTXSID2044769; CHEBI:188336; AMY11259; Tox21_301084; MFCD00024160; 3-(p-Isopropylphenyl)isobutyraldehyde; AKOS009157690; NCGC00248282-01; NCGC00254985-01; 2-methyl-3-(4-isopropylphenyl)-propanal; CAS-103-95-7; 3-(4-Isopropylphenyl)-2-methylpropanal #; DB-021664; .alpha.-Methyl-p-isopropylhydrocinnamaldehyde; CS-0119970; FT-0613680; I0377; p-Isopropyl-.alpha.-methylhydrocinnamaldehyde; 2-methyl-3-(4-isopropylphenyl)propionaldehyde; 2-methyl-3-(4-isopropylphenyl)-propionaldehyde; p-Isopropyl-.alpha.-methylphenylpropyl aldehyde; 3-(4-isopropyl-phenyl)-2-methyl-propionaldehyde; Hydrocinnamaldehyde, p-isopropyl-.alpha.-methyl-; p-Isopropyl-.alpha.-methylhydrocinnamic aldehyde; .beta.-Methyl-p-iso-propyl phenyl propionaldehyde; W-109384; P-ISOPROPYL-.ALPHA.-METHYL-HYDROCINNAMALDEHYDE; Q19903910; 2-METHYL-3-(P- ISOPROPYLPHENYL)-PROPIONALDE-HYDE; 2-Methyl-3-(p-isopropylphenyl)propionaldehyde(Cyclamal); .ALPHA.-METHYL-P- ISOPROPYLHYDRO- CINNAMAL-DEHYDE; 2-METHYL-3-(P-ISOPROPYLPHENYL)PROPIONALDEHYDE [FHFI]; P-ISOPROPYL-.ALPHA.-METHYL-HYDROCINNAMALDEHYDE, (+/-)-; 2-Methyl-3-(p-isopropylphenyl)propionaldehyde, >=95%, FCC, FG; BENZENEPROPANAL, .ALPHA.-METHYL-4-(1-METHYLETHYL)-, (+/-)-
CAS 103-95-7
PubChem CID 517827
ChEMBL ID CHEMBL3183483
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Aromatic monoterpenoids

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: 190.28 ALogp: 3.3
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.657

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.435 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0.013 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.243
30% Bioavailability (F30%): 0.5

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.94 Plasma Protein Binding (PPB): 63.89%
Volume Distribution (VD): 3.236 Fu: 28.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.664 CYP1A2-substrate: 0.885
CYP2C19-inhibitor: 0.636 CYP2C19-substrate: 0.859
CYP2C9-inhibitor: 0.323 CYP2C9-substrate: 0.433
CYP2D6-inhibitor: 0.898 CYP2D6-substrate: 0.758
CYP3A4-inhibitor: 0.167 CYP3A4-substrate: 0.555

ADMET: Excretion

Clearance (CL): 8.339 Half-life (T1/2): 0.335

ADMET: Toxicity

hERG Blockers: 0.057 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.558 AMES Toxicity: 0.067
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.041
Skin Sensitization: 0.96 Carcinogencity: 0.356
Eye Corrosion: 0.93 Eye Irritation: 0.989
Respiratory Toxicity: 0.086
*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
ENC000026 0.545 D0R1QE 0.560
ENC000199 0.512 D0YQ5L 0.453
ENC000368 0.354 D0W1RY 0.380
ENC000619 0.349 D08GYO 0.344
ENC000191 0.340 D04VMT 0.344
ENC000347 0.340 D06YPU 0.328
ENC000796 0.339 D01CRB 0.327
ENC000098 0.339 D04KJO 0.317
ENC000638 0.333 D0D1DI 0.317
ENC000129 0.327 D0Q1IT 0.317
*Note: the compound similarity was calculated by RDKIT.