NPs Basic Information

Name
Cytochalasin Z9
Molecular Formula C28H35NO5
IUPAC Name*
(1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)/C=C/[C@@](C1)(C)O)C)C)O
InChI
InChI=1S/C28H35NO5/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)34-23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-22,24-25,31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,24-,25+,27+,28+/m0/s1
InChIKey
FMVOQLPSYHHBLW-GTCNGBCISA-N
Synonyms
Cytochalasin Z9; CHEMBL498455; (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione; 896133-08-7
CAS NA
PubChem CID 11648385
ChEMBL ID CHEMBL498455
*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: 465.6 ALogp: 2.7
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.453

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.101 MDCK Permeability: 0.00007210
Pgp-inhibitor: 0.036 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.625

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.924 Plasma Protein Binding (PPB): 93.27%
Volume Distribution (VD): 0.768 Fu: 6.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.068 CYP1A2-substrate: 0.14
CYP2C19-inhibitor: 0.832 CYP2C19-substrate: 0.707
CYP2C9-inhibitor: 0.647 CYP2C9-substrate: 0.084
CYP2D6-inhibitor: 0.347 CYP2D6-substrate: 0.057
CYP3A4-inhibitor: 0.952 CYP3A4-substrate: 0.312

ADMET: Excretion

Clearance (CL): 10.064 Half-life (T1/2): 0.02

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.294
Drug-inuced Liver Injury (DILI): 0.235 AMES Toxicity: 0.073
Rat Oral Acute Toxicity: 0.896 Maximum Recommended Daily Dose: 0.957
Skin Sensitization: 0.592 Carcinogencity: 0.47
Eye Corrosion: 0.004 Eye Irritation: 0.015
Respiratory Toxicity: 0.981
*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.