Natural Product: ENC004761

NPs Basic Information

Download MOL File
Name
11-epi-chaetomugilide B
Molecular Formula C25H28ClNO5
IUPAC Name*
5-chloro-2-(2-hydroxyethyl)-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-enyl)furo[2,3-h]isoquinoline-6,8-dione
SMILES
CC=C(C)C(=O)C1=C2C3=CN(CCO)C(C=CC(C)CC)=CC3=C(Cl)C(=O)C2(C)OC1=O
InChI
InChI=1S/C25H28ClNO5/c1-6-14(3)8-9-16-12-17-18(13-27(16)10-11-28)20-19(22(29)15(4)7-2)24(31)32-25(20,5)23(30)21(17)26/h7-9,12-14,28H,6,10-11H2,1-5H3/b9-8+,15-7+/t14-,25+/m1/s1
InChIKey
ZWHHMQBLGKFXFB-XTZSYOMGSA-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: Organoheterocyclic compou
      • Class: Isoquinolines and derivat
        • Subclass: Isoquinolones and derivat
          • Direct Parent: Isoquinolones and derivat

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: 457.95 ALogp: 3.9
HBD: 1 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 83.9 Aromatic Rings: 3
Heavy Atoms: 32 QED Weighted: 0.343

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.808 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.999 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.087
30% Bioavailability (F30%): 0.051

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 89.77%
Volume Distribution (VD): 2.454 Fu: 6.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.815 CYP1A2-substrate: 0.696
CYP2C19-inhibitor: 0.909 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.94 CYP2C9-substrate: 0.058
CYP2D6-inhibitor: 0.865 CYP2D6-substrate: 0.028
CYP3A4-inhibitor: 0.958 CYP3A4-substrate: 0.449

ADMET: Excretion

Clearance (CL): 4.059 Half-life (T1/2): 0.847

ADMET: Toxicity

hERG Blockers: 0.35 Human Hepatotoxicity (H-HT): 0.921
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.814
Rat Oral Acute Toxicity: 0.798 Maximum Recommended Daily Dose: 0.809
Skin Sensitization: 0.652 Carcinogencity: 0.91
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.895
*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.