Natural Product: ENC005489

NPs Basic Information

Download MOL File
Name
isorhodoptilometrin-1-methyl ether
Molecular Formula C18H16O6
IUPAC Name*
1,3-dihydroxy-6-(2-hydroxypropyl)-8-methoxyanthracene-9,10-dione
SMILES
COc1cc(CC(C)O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O
InChI
InChI=1S/C18H16O6/c1-8(19)3-9-4-11-16(14(5-9)24-2)18(23)15-12(17(11)22)6-10(20)7-13(15)21/h4-8,19-21H,3H2,1-2H3
InChIKey
SXVSNBQYLOPXEN-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: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 328.32 ALogp: 1.8
HBD: 3 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 104.1 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.682

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.119 MDCK Permeability: 0.00000533
Pgp-inhibitor: 0.009 Pgp-substrate: 0.933
Human Intestinal Absorption (HIA): 0.068 20% Bioavailability (F20%): 0.926
30% Bioavailability (F30%): 0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.006 Plasma Protein Binding (PPB): 94.85%
Volume Distribution (VD): 0.563 Fu: 10.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.923 CYP1A2-substrate: 0.908
CYP2C19-inhibitor: 0.065 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.606 CYP2C9-substrate: 0.845
CYP2D6-inhibitor: 0.302 CYP2D6-substrate: 0.324
CYP3A4-inhibitor: 0.149 CYP3A4-substrate: 0.136

ADMET: Excretion

Clearance (CL): 13.449 Half-life (T1/2): 0.898

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.858 AMES Toxicity: 0.547
Rat Oral Acute Toxicity: 0.063 Maximum Recommended Daily Dose: 0.839
Skin Sensitization: 0.911 Carcinogencity: 0.026
Eye Corrosion: 0.004 Eye Irritation: 0.916
Respiratory Toxicity: 0.085
*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.