Natural Product: ENC001410

NPs Basic Information

Download MOL File
Name
alpha-Asarone
Molecular Formula C12H16O3
IUPAC Name*
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene
SMILES
C/C=C/C1=CC(=C(C=C1OC)OC)OC
InChI
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
InChIKey
RKFAZBXYICVSKP-AATRIKPKSA-N
Synonyms
alpha-Asarone; 2883-98-9; Asarone; TRANS-ASARONE; trans-Isoasarone; trans-Isoasaron; Asaron; Asarum camphor; 494-40-6; Etherophenol; Asarabacca camphor; 1,2,4-Trimethoxy-5-(1-propenyl)benzene; 1,2,4-Trimethoxy-5-propenylbenzene; 2,4,5-Trimethoxy-1-propenylbenzene; (E)-Asarone; 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene; Azaron; A-ASARONE; Isoasaron; alpha-Asaron; ZE-Asarone; DQY9PNE5FK; (E)-1,2,4-Trimethoxy-5-prop-1-enylbenzene; Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-; Benzene, 1,2,4-trimethoxy-5-(1E)-1-propenyl-; 1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-; CHEMBL333306; CHEBI:78309; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-; (E)-2,4,5-Trimethoxypropenylbenzene; 1,2,4-trimethoxy-5-propenyl-benzene; Benzene, 1,2,4-trimethoxy-5-propenyl-; trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene; benzene, 1,2,4-trimethoxy-5-(1E)-1-propen-1-yl-; (E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE; CCRIS 1596; HSDB 3464; (E)-1,2,4-trimethoxy-5-(prop-1-enyl)benzene; UNII-DQY9PNE5FK; EINECS 220-743-6; BRN 1910606; AI3-36725; alpha -Asarone; (E)-1,2,4-Trimethoxy-5-(1-propenyl)benzene; Benzene, 1,2,4-trimethoxy-5-propenyl-, trans-; Isoasaron (6CI); EINECS 207-788-7; NSC 107257; Alpha-Asarone ,(S); alpha-Asarone, 98%; .ALPHA.-ASARONE; ASARONE, ALPHA-; .ALPHA.-ASARON; ASARONE [HSDB]; Trans-(alpha )-asarone; ASARONE [WHO-DD]; Alpha-asarone alpha-asarone; 4-06-00-07476 (Beilstein Handbook Reference); SCHEMBL528746; MEGxp0_001333; ZINC56550; DTXSID00871878; 2,5-Trimethoxy-1-propenylbenzene; alpha-Asarone, analytical standard; HMS3885L22; BCP15389; HY-N0700; BBL028099; BDBM50240783; Benzene,2,4-trimethoxy-5-propenyl-; MFCD00064457; NSC107257; s4772; STL146379; AKOS001590148; trans-2,4,5-Trimethoxypropenylbenzene; CCG-266644; CS-5520; NSC-107257; AC-34898; AS-13278; Benzene,2,4-trimethoxy-5-(1-propenyl)-; 1,2,4-Trimethoxy-5-propenyl-(E)-Benzene; 1,2,4-Trimethoxy-5-propenyl-trans-Benzene; 1,2,4-trimethoxy-5-trans-propenyl-benzene; C17846; N10790; 1,2,4-Trimethoxy-5-(1-propenyl)-(E)-Benzene; 1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene; 1,2,4-Trimethoxy-5-(1E)-1-propen-1-ylbenzene; 1,2,4-trimethoxy-5-[(1E)-prop-1-enyl]benzene; 883A989; A819627; Q419658; ASARONE;2,4,5-TRIMETHOXY-1-PROPENYLBENZENE; benzene, 1,2,4-trimethoxy-5-[(1E)-1-propenyl]-; Q-100365; trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene trans-1-Propenyl-2,4,5-trimethoxybenzene; 17-(1,5-Dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol; compound with 1,2,4-trimethoxy-5-propenyl-benzene (Alphaasarone and cholesterol)
CAS 2883-98-9
PubChem CID 636822
ChEMBL ID CHEMBL333306
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenol ethers
        • Subclass: Anisoles
          • Direct Parent: Anisoles

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: 208.25 ALogp: 3.0
HBD: 0 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 27.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.757

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.579 MDCK Permeability: 0.00001910
Pgp-inhibitor: 0.288 Pgp-substrate: 0.985
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.295

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.787 Plasma Protein Binding (PPB): 87.76%
Volume Distribution (VD): 1.49 Fu: 8.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.961 CYP1A2-substrate: 0.969
CYP2C19-inhibitor: 0.553 CYP2C19-substrate: 0.927
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.912
CYP2D6-inhibitor: 0.051 CYP2D6-substrate: 0.933
CYP3A4-inhibitor: 0.065 CYP3A4-substrate: 0.592

ADMET: Excretion

Clearance (CL): 9.824 Half-life (T1/2): 0.798

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.117
Drug-inuced Liver Injury (DILI): 0.803 AMES Toxicity: 0.21
Rat Oral Acute Toxicity: 0.049 Maximum Recommended Daily Dose: 0.053
Skin Sensitization: 0.491 Carcinogencity: 0.126
Eye Corrosion: 0.376 Eye Irritation: 0.889
Respiratory Toxicity: 0.155
*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
ENC001577 1.000 D0NJ3V 0.349
ENC001461 0.510 D01FFA 0.337
ENC000340 0.439 D0AO5H 0.320
ENC005700 0.397 D0C1SF 0.309
ENC000304 0.382 D09PJX 0.296
ENC001376 0.368 D06GCK 0.294
ENC000501 0.365 D0R0FE 0.282
ENC005938 0.364 D02LZB 0.275
ENC000478 0.357 D0Y7TS 0.275
ENC001379 0.356 D0E6OC 0.271
*Note: the compound similarity was calculated by RDKIT.