Natural Product: ENC001278

NPs Basic Information

Download MOL File
Name
1-Allylcyclopropanecarboxylic acid
Molecular Formula C7H10O2
IUPAC Name*
1-prop-2-enylcyclopropane-1-carboxylic acid
SMILES
C=CCC1(CC1)C(=O)O
InChI
InChI=1S/C7H10O2/c1-2-3-7(4-5-7)6(8)9/h2H,1,3-5H2,(H,8,9)
InChIKey
YCHKQUJFRCYZQT-UHFFFAOYSA-N
Synonyms
1-Allylcyclopropanecarboxylic acid; 80360-57-2; 1-(prop-2-en-1-yl)cyclopropane-1-carboxylic acid; 1-prop-2-enylcyclopropane-1-carboxylic acid; Cyclopropanecarboxylic acid, 1-(2-propenyl)-; SCHEMBL517571; 1-Allylcyclopropanecarboxylicacid; DTXSID80339542; (2-propenyl)cyclopropanecarboxylic; AMY34534; MFCD12026354; ZINC32225553; AKOS006318226; 1-allyl-cyclopropane-1-carboxylic acid; PB47942; TS-01659; CS-0052808; EN300-175757; P17143; F8885-0920
CAS 80360-57-2
PubChem CID 556871
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Cyclopropanecarboxylic ac
          • Direct Parent: Cyclopropanecarboxylic ac

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: 126.15 ALogp: 1.2
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.587

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.892 MDCK Permeability: 0.00001900
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.086
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.423 Plasma Protein Binding (PPB): 55.61%
Volume Distribution (VD): 0.462 Fu: 55.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.035 CYP1A2-substrate: 0.345
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.132
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.088
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.062 CYP3A4-substrate: 0.145

ADMET: Excretion

Clearance (CL): 1.038 Half-life (T1/2): 0.676

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.366
Drug-inuced Liver Injury (DILI): 0.018 AMES Toxicity: 0.058
Rat Oral Acute Toxicity: 0.754 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.036 Carcinogencity: 0.133
Eye Corrosion: 0.989 Eye Irritation: 0.99
Respiratory Toxicity: 0.875
*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
ENC000639 0.323 D03QIP 0.250
ENC000148 0.308 D0J0ZS 0.244
ENC001220 0.267 D0R3QY 0.243
ENC000896 0.256 D0M8AB 0.214
ENC002417 0.238 D0Z5BC 0.204
ENC000647 0.217 D04CRL 0.192
ENC000058 0.214 D0X7HM 0.186
ENC000022 0.214 D0C6OQ 0.185
ENC003143 0.206 D02FLB 0.185
ENC005922 0.203 D0DZ3X 0.184
*Note: the compound similarity was calculated by RDKIT.