Natural Product: ENC005824

NPs Basic Information

Download MOL File
Name
Westalsan
Molecular Formula C25H37NO4
IUPAC Name*
17-(hydroxymethyl)-1,5,6-trimethyl-7-(2-methylpropyl)-19-oxa-8-azapentacyclo[13.3.1.02,14.03,11.06,10]nonadec-4-ene-9,12-dione
SMILES
CC1=CC2C3C(CC(=O)C24C(=O)NC(CC(C)C)C4C1C)C1CC(CO)CC3(C)O1
InChI
InChI=1S/C25H37NO4/c1-12(2)6-18-21-14(4)13(3)7-17-22-16(9-20(28)25(17,21)23(29)26-18)19-8-15(11-27)10-24(22,5)30-19/h7,12,14-19,21-22,27H,6,8-11H2,1-5H3,(H,26,29)/t14-,15-,16-,17-,18+,19-,21+,22+,24+,25-/m1/s1
InChIKey
FNAWUKKMCPWLMR-UHRWYVDDSA-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: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: Aspochalasins
          • Direct Parent: Aspochalasins

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: 415.57 ALogp: 3.1
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 5
Heavy Atoms: 30 QED Weighted: 0.542

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.851 MDCK Permeability: 0.00004820
Pgp-inhibitor: 0.126 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.194

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.979 Plasma Protein Binding (PPB): 73.17%
Volume Distribution (VD): 1.068 Fu: 7.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.734
CYP2C19-inhibitor: 0.111 CYP2C19-substrate: 0.932
CYP2C9-inhibitor: 0.068 CYP2C9-substrate: 0.15
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.228
CYP3A4-inhibitor: 0.873 CYP3A4-substrate: 0.739

ADMET: Excretion

Clearance (CL): 16.996 Half-life (T1/2): 0.084

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.329
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.94 Maximum Recommended Daily Dose: 0.489
Skin Sensitization: 0.03 Carcinogencity: 0.096
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.839
*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.