Natural Product: ENC002484

NPs Basic Information

Download MOL File
Name
Pullularin A
Molecular Formula C42H57N5O9
IUPAC Name*
(3R,6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-15-(hydroxymethyl)-6,7,13-trimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1C)CO)CC3=CC=CC=C3)C)C)CC4=CC=C(C=C4)OCC=C(C)C
InChI
InChI=1S/C42H57N5O9/c1-8-27(4)36-38(50)43-32(23-30-16-18-31(19-17-30)55-22-20-26(2)3)39(51)45(6)28(5)42(54)56-35(24-29-13-10-9-11-14-29)41(53)47-21-12-15-34(47)37(49)44-33(25-48)40(52)46(36)7/h9-11,13-14,16-20,27-28,32-36,48H,8,12,15,21-25H2,1-7H3,(H,43,50)(H,44,49)/t27-,28-,32-,33-,34-,35+,36-/m0/s1
InChIKey
BUMLCRVQYPLJEH-LRTXEJQWSA-N
Synonyms
Pullularin A; CHEMBL2204377
CAS NA
PubChem CID 24762357
ChEMBL ID CHEMBL2204377
*Note: the IUPAC Name was collected from PubChem.
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: 775.9 ALogp: 5.2
HBD: 3 HBA: 9
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 175.0 Aromatic Rings: 4
Heavy Atoms: 56 QED Weighted: 0.242

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.361 MDCK Permeability: 0.00004050
Pgp-inhibitor: 1 Pgp-substrate: 0.961
Human Intestinal Absorption (HIA): 0.059 20% Bioavailability (F20%): 0.659
30% Bioavailability (F30%): 0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.031 Plasma Protein Binding (PPB): 88.77%
Volume Distribution (VD): 0.549 Fu: 2.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.04
CYP2C19-inhibitor: 0.22 CYP2C19-substrate: 0.147
CYP2C9-inhibitor: 0.517 CYP2C9-substrate: 0.192
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.164
CYP3A4-inhibitor: 0.95 CYP3A4-substrate: 0.393

ADMET: Excretion

Clearance (CL): 6.151 Half-life (T1/2): 0.33

ADMET: Toxicity

hERG Blockers: 0.088 Human Hepatotoxicity (H-HT): 0.995
Drug-inuced Liver Injury (DILI): 0.971 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.729 Maximum Recommended Daily Dose: 0.887
Skin Sensitization: 0.07 Carcinogencity: 0.054
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.014
*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.