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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002483 0.930 D0E2OU 0.370
ENC003692 0.815 D0J7XL 0.348
ENC003591 0.472 D09PZZ 0.304
ENC003645 0.422 D05MNW 0.302
ENC004971 0.403 D07XGH 0.302
ENC001481 0.381 D0U7SH 0.301
ENC002515 0.368 D09NNH 0.300
ENC005563 0.367 D0N4OW 0.299
ENC002514 0.357 D0D8XY 0.298
ENC003706 0.357 D01TSI 0.294
*Note: the compound similarity was calculated by RDKIT.