Natural Product: ENC001515

NPs Basic Information

Download MOL File
Name
Anhydrobrazilic acid
Molecular Formula C12H10O5
IUPAC Name*
2-(7-methoxy-4-oxochromen-3-yl)acetic acid
SMILES
COC1=CC2=C(C=C1)C(=O)C(=CO2)CC(=O)O
InChI
InChI=1S/C12H10O5/c1-16-8-2-3-9-10(5-8)17-6-7(12(9)15)4-11(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKey
KVQVEJPIQHNLTM-UHFFFAOYSA-N
Synonyms
ANHYDROBRAZILIC ACID; KBio1_001382; 29107-21-9; Spectrum_000603; SpecPlus_000342; Spectrum2_000196; Spectrum3_000184; Spectrum4_001502; Spectrum5_000263; BSPBio_001707; KBioGR_002163; KBioSS_001083; SPECTRUM200457; DivK1c_006438; SPBio_000151; CHEMBL3039171; KBio2_001083; KBio2_003651; KBio2_006219; KBio3_001207; DTXSID30401728; CHEBI:113533; CCG-38402; SDCCGMLS-0066377.P001; NCGC00095480-01; NCGC00095480-02; NCGC00179068-01; 2-(7-Methoxy-4-oxo-4H-chromen-3-yl)acetic acid; SR-05000002477; 2-(7-methoxy-4-oxo-1-benzopyran-3-yl)acetic acid; SR-05000002477-1; BRD-K78414110-001-02-8; BRD-K78414110-001-03-6; Q27194423
CAS 29107-21-9
PubChem CID 4303260
ChEMBL ID CHEMBL3039171
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 234.2 ALogp: 1.0
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.878

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.749 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0 Pgp-substrate: 0.786
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.067

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.098 Plasma Protein Binding (PPB): 87.97%
Volume Distribution (VD): 0.278 Fu: 11.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.139 CYP1A2-substrate: 0.748
CYP2C19-inhibitor: 0.076 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.109 CYP2C9-substrate: 0.931
CYP2D6-inhibitor: 0.055 CYP2D6-substrate: 0.587
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 4.443 Half-life (T1/2): 0.902

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.403
Drug-inuced Liver Injury (DILI): 0.928 AMES Toxicity: 0.06
Rat Oral Acute Toxicity: 0.529 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.273 Carcinogencity: 0.686
Eye Corrosion: 0.014 Eye Irritation: 0.204
Respiratory Toxicity: 0.096
*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
ENC004142 0.412 D0R2OA 0.372
ENC002179 0.406 D0R1RS 0.365
ENC002382 0.391 D0AN7B 0.357
ENC004779 0.391 D0DJ1B 0.343
ENC004474 0.365 D05CKR 0.319
ENC002479 0.349 D07JGT 0.310
ENC000078 0.348 D04YMH 0.308
ENC005908 0.338 D02XJY 0.297
ENC001052 0.333 D02DPU 0.296
ENC000043 0.333 D0U1OM 0.291
*Note: the compound similarity was calculated by RDKIT.