Natural Product: ENC005449

NPs Basic Information

Download MOL File
Name
[-(α-oxyisohexanoyl-N-methyl-leucyl)2-]
Molecular Formula C26H46N2O6
IUPAC Name*
6,12-di(butan-2-yl)-4,10-dimethyl-3,9-bis(2-methylpropyl)-1,7-dioxa-4,10-diazacyclododecane-2,5,8,11-tetrone
SMILES
CCC(C)C1OC(=O)C(CC(C)C)N(C)C(=O)C(C(C)CC)OC(=O)C(CC(C)C)N(C)C1=O
InChI
InChI=1S/C26H46N2O6/c1-11-17(7)21-23(29)27(9)20(14-16(5)6)26(32)34-22(18(8)12-2)24(30)28(10)19(13-15(3)4)25(31)33-21/h15-22H,11-14H2,1-10H3/t17-,18+,19+,20-,21+,22-
InChIKey
PDERACCMNSYXTP-LIICALTBSA-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: Organic acids and derivat
      • Class: Peptidomimetics
        • Subclass: Depsipeptides
          • Direct Parent: Cyclic depsipeptides

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: 482.66 ALogp: 3.7
HBD: 0 HBA: 6
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 93.2 Aromatic Rings: 1
Heavy Atoms: 34 QED Weighted: 0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.855 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0.998 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.079 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.422

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.091 Plasma Protein Binding (PPB): 90.14%
Volume Distribution (VD): 1.112 Fu: 3.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.125
CYP2C19-inhibitor: 0.271 CYP2C19-substrate: 0.943
CYP2C9-inhibitor: 0.363 CYP2C9-substrate: 0.101
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.863 CYP3A4-substrate: 0.785

ADMET: Excretion

Clearance (CL): 7.319 Half-life (T1/2): 0.079

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.954
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.081 Carcinogencity: 0.008
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.013
*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.