Natural Product: ENC001626

NPs Basic Information

Download MOL File
Name
2,2-Dimethyl-2H-chromene-6-carboxylic acid
Molecular Formula C12H12O3
IUPAC Name*
2,2-dimethylchromene-6-carboxylic acid
SMILES
CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C
InChI
InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)
InChIKey
AXICIBPYBONRSP-UHFFFAOYSA-N
Synonyms
2,2-Dimethyl-2H-chromene-6-carboxylic acid; 34818-56-9; Anofinic acid; 2,2-dimethylchromene-6-carboxylic acid; CHEMBL469159; C12H12O3; 2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-; 2,2-dimethyl-2H-1-benzopyran-6-carboxylic acid; 6-Carboxy-2,2-dimethylchromen; SCHEMBL8066269; DTXSID10415747; CHEBI:172317; 1-Hydroxy-3',3'-dimethylchromene; BDBM50499720; MFCD06208181; ZINC15119467; AKOS016028545; SS-3624; 2,2-Dimethyl-6-chromenecarboxylic acid; 2,2-Dimethyl-2H-chromene-6-carboxylicacid; CS-0358926; 2,2-Dimethyl-2H-benzo[b]pyran-6-carboxylic Acid
CAS 34818-56-9
PubChem CID 5319235
ChEMBL ID CHEMBL469159
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 2,2-dimethyl-1-benzopyran

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: 204.22 ALogp: 2.8
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.763

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.657 MDCK Permeability: 0.00002700
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.035
30% Bioavailability (F30%): 0.39

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.337 Plasma Protein Binding (PPB): 91.48%
Volume Distribution (VD): 0.373 Fu: 5.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.084 CYP1A2-substrate: 0.304
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.14 CYP2C9-substrate: 0.207
CYP2D6-inhibitor: 0.185 CYP2D6-substrate: 0.154
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 2.704 Half-life (T1/2): 0.847

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.796
Drug-inuced Liver Injury (DILI): 0.922 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.922 Maximum Recommended Daily Dose: 0.068
Skin Sensitization: 0.286 Carcinogencity: 0.524
Eye Corrosion: 0.004 Eye Irritation: 0.83
Respiratory Toxicity: 0.922
*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
ENC004350 0.431 D0N0RU 0.291
ENC005711 0.417 D0C4YC 0.273
ENC005619 0.406 D01WJL 0.273
ENC003153 0.400 D06NVJ 0.269
ENC005626 0.397 D0L7FM 0.260
ENC003405 0.381 D07HBX 0.259
ENC004186 0.381 D0DJ1B 0.257
ENC004187 0.381 D09BHB 0.257
ENC005620 0.380 D05FTJ 0.247
ENC000296 0.377 D07BPS 0.247
*Note: the compound similarity was calculated by RDKIT.