NPs Basic Information

Name
(1R,2R,3S,7R,9R,10S,11R,12S,14S,15R,16S)-16-benzyl-2,9,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatetracyclo[9.7.0.01,15.03,10]octadec-4-en-18-one
Molecular Formula C28H37NO4
IUPAC Name*
(1R,2R,3S,7R,9R,10S,11R,12S,14S,15R,16S)-16-benzyl-2,9,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatetracyclo[9.7.0.01,15.03,10]octadec-4-en-18-one
SMILES
C[C@H]1C[C@H]([C@H]2[C@H](C=C(C1)C)[C@H]([C@]34[C@@H]2[C@@H](C(=C)[C@H]([C@H]3[C@@H](NC4=O)CC5=CC=CC=C5)C)O)O)O
InChI
InChI=1S/C28H37NO4/c1-14-10-15(2)12-21(30)22-19(11-14)26(32)28-23(16(3)17(4)25(31)24(22)28)20(29-27(28)33)13-18-8-6-5-7-9-18/h5-9,11,15-16,19-26,30-32H,4,10,12-13H2,1-3H3,(H,29,33)/t15-,16-,19+,20+,21-,22-,23+,24+,25-,26-,28-/m1/s1
InChIKey
JVLHNUNFFFDFDT-XIHPKKOBSA-N
Synonyms
Phomopchalasin A
CAS NA
PubChem CID 139591044
ChEMBL ID NA
*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: 451.6 ALogp: 2.4
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 89.8 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.517

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.335 MDCK Permeability: 0.00001050
Pgp-inhibitor: 0.026 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.22 Plasma Protein Binding (PPB): 79.04%
Volume Distribution (VD): 1.489 Fu: 14.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.086 CYP1A2-substrate: 0.096
CYP2C19-inhibitor: 0.119 CYP2C19-substrate: 0.518
CYP2C9-inhibitor: 0.526 CYP2C9-substrate: 0.188
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.118
CYP3A4-inhibitor: 0.635 CYP3A4-substrate: 0.219

ADMET: Excretion

Clearance (CL): 9.452 Half-life (T1/2): 0.352

ADMET: Toxicity

hERG Blockers: 0.221 Human Hepatotoxicity (H-HT): 0.75
Drug-inuced Liver Injury (DILI): 0.772 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.771 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.11 Carcinogencity: 0.099
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.971
*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.