Natural Product: ENC005279

NPs Basic Information

Download MOL File
Name
2-ethoxycarbonyl-endocrocin
Molecular Formula C18H14O7
IUPAC Name*
ethyl1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylate
SMILES
CCOC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChI
InChI=1S/C18H14O7/c1-3-25-18(24)12-7(2)4-9-14(16(12)22)17(23)13-10(15(9)21)5-8(19)6-11(13)20/h4-6,19-20,22H,3H2,1-2H3
InChIKey
PNMZIDHAAOVWPT-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: Anthracenes
        • Subclass: Anthracenecarboxylic acid
          • Direct Parent: Anthracenecarboxylic acid

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: 342.3 ALogp: 2.1
HBD: 3 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 121.1 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.612

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.285 MDCK Permeability: 0.00001500
Pgp-inhibitor: 0.09 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.071 20% Bioavailability (F20%): 0.204
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 100.06%
Volume Distribution (VD): 0.402 Fu: 1.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.93 CYP1A2-substrate: 0.144
CYP2C19-inhibitor: 0.137 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.624 CYP2C9-substrate: 0.256
CYP2D6-inhibitor: 0.357 CYP2D6-substrate: 0.153
CYP3A4-inhibitor: 0.55 CYP3A4-substrate: 0.096

ADMET: Excretion

Clearance (CL): 9.092 Half-life (T1/2): 0.192

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.938 AMES Toxicity: 0.779
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.7
Skin Sensitization: 0.178 Carcinogencity: 0.134
Eye Corrosion: 0.003 Eye Irritation: 0.946
Respiratory Toxicity: 0.038
*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.