Natural Product: ENC003692

NPs Basic Information

Download MOL File
Name
Pullularin E
Molecular Formula C42H57N5O8
IUPAC Name*
(6S,9S,12S,15S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-3-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)OC(C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1C)C)CC3=CC=CC=C3)C)C)CC4=CC=C(C=C4)OCCC(=C)C
InChI
InChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-20,27-29,33-36H,2,9,13,16,21-25H2,1,3-8H3,(H,43,48)(H,44,49)/t27-,28-,29-,33-,34-,35?,36-/m0/s1
InChIKey
SDUUWTNLMDCMFD-ZOPCHVBZSA-N
Synonyms
Pullularin E
CAS NA
PubChem CID 139586396
ChEMBL ID NA
*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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 759.9 ALogp: 5.9
HBD: 2 HBA: 8
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 155.0 Aromatic Rings: 4
Heavy Atoms: 55 QED Weighted: 0.27

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.155 MDCK Permeability: 0.00004460
Pgp-inhibitor: 1 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.055 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.851

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 85.27%
Volume Distribution (VD): 0.531 Fu: 5.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.054
CYP2C19-inhibitor: 0.264 CYP2C19-substrate: 0.472
CYP2C9-inhibitor: 0.655 CYP2C9-substrate: 0.143
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.235
CYP3A4-inhibitor: 0.965 CYP3A4-substrate: 0.688

ADMET: Excretion

Clearance (CL): 7.204 Half-life (T1/2): 0.288

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.991
Drug-inuced Liver Injury (DILI): 0.949 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.868 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.036 Carcinogencity: 0.025
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.025
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002484 0.815 D0E2OU 0.369
ENC002483 0.756 D0J7XL 0.342
ENC003591 0.455 D07XGH 0.305
ENC003645 0.429 D05MNW 0.305
ENC004971 0.394 D09PZZ 0.298
ENC001481 0.386 D09NNH 0.298
ENC002515 0.373 D0U7SH 0.295
ENC003706 0.369 D01TSI 0.292
ENC005563 0.366 D0N4OW 0.292
ENC002514 0.362 D0D8XY 0.291
*Note: the compound similarity was calculated by RDKIT.