Natural Product: ENC003796

NPs Basic Information

Download MOL File
Name
(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-6,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
Molecular Formula C29H39N3O3
IUPAC Name*
(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-6,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)C(C2=C(NC3=C2C=CC(=C3CC=C(C)C)CC=C(C)C)C(C)(C)C=C)O
InChI
InChI=1S/C29H39N3O3/c1-9-29(7,8)26-22(25(33)24-28(35)30-18(6)27(34)32-24)21-15-13-19(12-10-16(2)3)20(23(21)31-26)14-11-17(4)5/h9-11,13,15,18,24-25,31,33H,1,12,14H2,2-8H3,(H,30,35)(H,32,34)/t18-,24-,25?/m0/s1
InChIKey
FAJDKWDVIHHSTP-SYZSWVGQSA-N
Synonyms
Arestrictin A
CAS NA
PubChem CID 139588472
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 477.6 ALogp: 6.5
HBD: 4 HBA: 3
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 94.2 Aromatic Rings: 3
Heavy Atoms: 35 QED Weighted: 0.397

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.411 MDCK Permeability: 0.00001190
Pgp-inhibitor: 0.997 Pgp-substrate: 0.913
Human Intestinal Absorption (HIA): 0.076 20% Bioavailability (F20%): 0.968
30% Bioavailability (F30%): 0.159

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.749 Plasma Protein Binding (PPB): 85.91%
Volume Distribution (VD): 2.475 Fu: 7.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.531 CYP1A2-substrate: 0.236
CYP2C19-inhibitor: 0.895 CYP2C19-substrate: 0.097
CYP2C9-inhibitor: 0.754 CYP2C9-substrate: 0.351
CYP2D6-inhibitor: 0.947 CYP2D6-substrate: 0.622
CYP3A4-inhibitor: 0.92 CYP3A4-substrate: 0.275

ADMET: Excretion

Clearance (CL): 2.245 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.352 Human Hepatotoxicity (H-HT): 0.862
Drug-inuced Liver Injury (DILI): 0.729 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.966 Maximum Recommended Daily Dose: 0.843
Skin Sensitization: 0.063 Carcinogencity: 0.064
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.978
*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.