Natural Product: ENC005883

NPs Basic Information

Download MOL File
Name
JBIR-03
Molecular Formula C28H37NO
IUPAC Name*
1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-15(23),16,18,20-tetraene
SMILES
CC(C)=CC1CC2(C)C(CCC3(C)C2CCC2Cc4c([nH]c5ccccc45)C23C)O1
InChI
InChI=1S/C28H37NO/c1-17(2)14-19-16-26(3)23-11-10-18-15-21-20-8-6-7-9-22(20)29-25(21)28(18,5)27(23,4)13-12-24(26)30-19/h6-9,14,18-19,23-24,29H,10-13,15-16H2,1-5H3/t18-,19-,23-,24-,26-,27-,28+/m0/s1
InChIKey
WQLADPPAYVUSAB-VSUSBFIXSA-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: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 403.61 ALogp: 6.9
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 25.0 Aromatic Rings: 6
Heavy Atoms: 30 QED Weighted: 0.516

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.909 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.995 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.829
30% Bioavailability (F30%): 0.918

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.105 Plasma Protein Binding (PPB): 99.50%
Volume Distribution (VD): 3.705 Fu: 1.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.119 CYP1A2-substrate: 0.814
CYP2C19-inhibitor: 0.276 CYP2C19-substrate: 0.934
CYP2C9-inhibitor: 0.177 CYP2C9-substrate: 0.717
CYP2D6-inhibitor: 0.498 CYP2D6-substrate: 0.86
CYP3A4-inhibitor: 0.527 CYP3A4-substrate: 0.781

ADMET: Excretion

Clearance (CL): 16.771 Half-life (T1/2): 0.016

ADMET: Toxicity

hERG Blockers: 0.106 Human Hepatotoxicity (H-HT): 0.204
Drug-inuced Liver Injury (DILI): 0.137 AMES Toxicity: 0.059
Rat Oral Acute Toxicity: 0.202 Maximum Recommended Daily Dose: 0.823
Skin Sensitization: 0.762 Carcinogencity: 0.053
Eye Corrosion: 0.003 Eye Irritation: 0.045
Respiratory Toxicity: 0.945
*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.