Natural Product: ENC003513

NPs Basic Information

Download MOL File
Name
Lamellicolic anhydride
Molecular Formula C13H8O6
IUPAC Name*
2,4,12-trihydroxy-8-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),11-pentaene-6,10-dione
SMILES
CC1=CC(=O)C2=C(OC(=C3C2=C1C(=O)C=C3O)O)O
InChI
InChI=1S/C13H8O6/c1-4-2-5(14)9-11-8(4)6(15)3-7(16)10(11)13(18)19-12(9)17/h2-3,16-18H,1H3
InChIKey
NVARQLOCVDEUPQ-UHFFFAOYSA-N
Synonyms
Lamellicolic anhydride; 41758-46-7
CAS NA
PubChem CID 135779135
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: 260.2 ALogp: 0.3
HBD: 3 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.567

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.258 MDCK Permeability: 0.00000432
Pgp-inhibitor: 0 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.095 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.935

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 81.11%
Volume Distribution (VD): 0.887 Fu: 15.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.828 CYP1A2-substrate: 0.24
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.19 CYP2C9-substrate: 0.294
CYP2D6-inhibitor: 0.095 CYP2D6-substrate: 0.144
CYP3A4-inhibitor: 0.036 CYP3A4-substrate: 0.023

ADMET: Excretion

Clearance (CL): 1.248 Half-life (T1/2): 0.745

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.207
Rat Oral Acute Toxicity: 0.099 Maximum Recommended Daily Dose: 0.26
Skin Sensitization: 0.854 Carcinogencity: 0.082
Eye Corrosion: 0.064 Eye Irritation: 0.756
Respiratory Toxicity: 0.273
*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.