Natural Product: ENC006015

NPs Basic Information

Download MOL File
Name
circinophoric acid
Molecular Formula C18H18O8
IUPAC Name*
2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoicacid
SMILES
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(OC)c1C(=O)O
InChI
InChI=1S/C18H18O8/c1-9-5-12(23-2)15(17(20)21)13(6-9)26-16-11(18(22)25-4)7-10(19)8-14(16)24-3/h5-8,19H,1-4H3,(H,20,21)
InChIKey
WNYUTRBXWKTNBF-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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NPs Physi-Chem Properties

Molecular Weight: 362.33 ALogp: 3.0
HBD: 2 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 111.5 Aromatic Rings: 2
Heavy Atoms: 26 QED Weighted: 0.747

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.07 MDCK Permeability: 0.00001170
Pgp-inhibitor: 0.002 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.142 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.131 Plasma Protein Binding (PPB): 84.79%
Volume Distribution (VD): 0.462 Fu: 12.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.214 CYP1A2-substrate: 0.883
CYP2C19-inhibitor: 0.087 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.464 CYP2C9-substrate: 0.286
CYP2D6-inhibitor: 0.372 CYP2D6-substrate: 0.175
CYP3A4-inhibitor: 0.059 CYP3A4-substrate: 0.136

ADMET: Excretion

Clearance (CL): 7.751 Half-life (T1/2): 0.856

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.147
Drug-inuced Liver Injury (DILI): 0.96 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.952 Maximum Recommended Daily Dose: 0.311
Skin Sensitization: 0.111 Carcinogencity: 0.016
Eye Corrosion: 0.003 Eye Irritation: 0.175
Respiratory Toxicity: 0.658
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.