Natural Product: ENC002864

NPs Basic Information

Download MOL File
Name
Cordycepsidone A
Molecular Formula C18H12O8
IUPAC Name*
5,18-dihydroxy-7,12-dimethyl-9,16-dioxo-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-4-carbaldehyde
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=C3C)COC4=O)O)C=O)O
InChI
InChI=1S/C18H12O8/c1-6-3-10(20)8(4-19)15-11(6)18(23)26-14-7(2)9-5-24-17(22)12(9)13(21)16(14)25-15/h3-4,20-21H,5H2,1-2H3
InChIKey
DCVXYIOOJVZZDC-UHFFFAOYSA-N
Synonyms
Cordycepsidone A
CAS NA
PubChem CID 57382387
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Diarylethers

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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: 356.3 ALogp: 2.9
HBD: 2 HBA: 8
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 119.0 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.454

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.155 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0.004 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.326 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 98.55%
Volume Distribution (VD): 0.427 Fu: 3.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.766 CYP1A2-substrate: 0.117
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.659 CYP2C9-substrate: 0.29
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.154
CYP3A4-inhibitor: 0.115 CYP3A4-substrate: 0.083

ADMET: Excretion

Clearance (CL): 4.272 Half-life (T1/2): 0.528

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.464 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 1 Maximum Recommended Daily Dose: 0.926
Skin Sensitization: 0.8 Carcinogencity: 0.509
Eye Corrosion: 0.019 Eye Irritation: 0.935
Respiratory Toxicity: 0.555
*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.