Natural Product: ENC002994

NPs Basic Information

Download MOL File
Name
Chartarlactam E
Molecular Formula C23H29NO4
IUPAC Name*
(4aS,5R,6R,8aR)-4'-hydroxy-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydronaphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2,6'-dione
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O)(CCC(=O)C2(C)C)C
InChI
InChI=1S/C23H29NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17,25H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17+,22+,23-/m1/s1
InChIKey
KJEQWSSBBRHMKM-OQOGLVOPSA-N
Synonyms
Chartarlactam E; CHEMBL3104981
CAS NA
PubChem CID 73891073
ChEMBL ID CHEMBL3104981
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 383.5 ALogp: 3.4
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 5
Heavy Atoms: 28 QED Weighted: 0.695

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.999 MDCK Permeability: 0.00000946
Pgp-inhibitor: 0.103 Pgp-substrate: 0.592
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.722
30% Bioavailability (F30%): 0.973

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.117 Plasma Protein Binding (PPB): 96.06%
Volume Distribution (VD): 0.72 Fu: 6.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.681 CYP1A2-substrate: 0.927
CYP2C19-inhibitor: 0.532 CYP2C19-substrate: 0.488
CYP2C9-inhibitor: 0.679 CYP2C9-substrate: 0.928
CYP2D6-inhibitor: 0.733 CYP2D6-substrate: 0.619
CYP3A4-inhibitor: 0.48 CYP3A4-substrate: 0.296

ADMET: Excretion

Clearance (CL): 13.537 Half-life (T1/2): 0.744

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.47
Drug-inuced Liver Injury (DILI): 0.138 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.94 Maximum Recommended Daily Dose: 0.914
Skin Sensitization: 0.425 Carcinogencity: 0.117
Eye Corrosion: 0.003 Eye Irritation: 0.456
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.