Natural Product: ENC003691

NPs Basic Information

Download MOL File
Name
Deacetylisowortmin B
Molecular Formula C24H28O8
IUPAC Name*
[(3R,6R,7S)-7-acetyloxy-7-methyl-8-oxo-3-prop-1-enyl-3,4,5,6-tetrahydro-1H-isochromen-6-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
SMILES
CC=C[C@H]1CC2=C(CO1)C(=O)[C@@]([C@@H](C2)OC(=O)C3=C(C=C(C=C3C)OC)O)(C)OC(=O)C
InChI
InChI=1S/C24H28O8/c1-6-7-16-9-15-10-20(24(4,32-14(3)25)22(27)18(15)12-30-16)31-23(28)21-13(2)8-17(29-5)11-19(21)26/h6-8,11,16,20,26H,9-10,12H2,1-5H3/t16-,20+,24-/m0/s1
InChIKey
KZUVIZCYFSYMDK-GANZUKCXSA-N
Synonyms
Deacetylisowortmin B
CAS NA
PubChem CID 139586347
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 444.5 ALogp: 3.1
HBD: 1 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 108.0 Aromatic Rings: 3
Heavy Atoms: 32 QED Weighted: 0.537

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.599 MDCK Permeability: 0.00004240
Pgp-inhibitor: 0.033 Pgp-substrate: 0.052
Human Intestinal Absorption (HIA): 0.079 20% Bioavailability (F20%): 0.078
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.723 Plasma Protein Binding (PPB): 79.69%
Volume Distribution (VD): 0.863 Fu: 18.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.321 CYP1A2-substrate: 0.55
CYP2C19-inhibitor: 0.47 CYP2C19-substrate: 0.343
CYP2C9-inhibitor: 0.605 CYP2C9-substrate: 0.204
CYP2D6-inhibitor: 0.335 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.912 CYP3A4-substrate: 0.354

ADMET: Excretion

Clearance (CL): 11.624 Half-life (T1/2): 0.306

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.24
Drug-inuced Liver Injury (DILI): 0.826 AMES Toxicity: 0.15
Rat Oral Acute Toxicity: 0.657 Maximum Recommended Daily Dose: 0.761
Skin Sensitization: 0.107 Carcinogencity: 0.869
Eye Corrosion: 0.011 Eye Irritation: 0.16
Respiratory Toxicity: 0.938
*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.