Natural Product: ENC004200

NPs Basic Information

Download MOL File
Name
Cylindrocarpone A
Molecular Formula C14H12O6
IUPAC Name*
4,6,12-trihydroxy-8-methoxy-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
SMILES
CC1=CC(=C2C3=C(C(OC2=O)O)C(=CC(=C13)OC)O)O
InChI
InChI=1S/C14H12O6/c1-5-3-6(15)10-12-9(5)8(19-2)4-7(16)11(12)14(18)20-13(10)17/h3-4,14-16,18H,1-2H3
InChIKey
RKOBCXJZRNWWNP-UHFFFAOYSA-N
Synonyms
Cylindrocarpone A
CAS NA
PubChem CID 146684367
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthols and derivatives
          • Direct Parent: Naphthols and derivatives

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: 276.24 ALogp: 2.2
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.692

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.144 MDCK Permeability: 0.00000445
Pgp-inhibitor: 0.001 Pgp-substrate: 0.55
Human Intestinal Absorption (HIA): 0.314 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.349

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.114 Plasma Protein Binding (PPB): 92.20%
Volume Distribution (VD): 0.855 Fu: 9.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.743 CYP1A2-substrate: 0.892
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.31
CYP2C9-inhibitor: 0.235 CYP2C9-substrate: 0.863
CYP2D6-inhibitor: 0.445 CYP2D6-substrate: 0.242
CYP3A4-inhibitor: 0.155 CYP3A4-substrate: 0.124

ADMET: Excretion

Clearance (CL): 6.466 Half-life (T1/2): 0.78

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.039
Drug-inuced Liver Injury (DILI): 0.816 AMES Toxicity: 0.741
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.914
Skin Sensitization: 0.375 Carcinogencity: 0.109
Eye Corrosion: 0.01 Eye Irritation: 0.96
Respiratory Toxicity: 0.441
*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.