Natural Product: ENC002483

NPs Basic Information

Download MOL File
Name
Pullularin C
Molecular Formula C41H55N5O9
IUPAC Name*
(3R,6S,9S,12S,15S,18S)-3-benzyl-15-(hydroxymethyl)-6,7,13-trimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES
C[C@H]1C(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1C)CC3=CC=C(C=C3)OCC=C(C)C)C(C)C)C)CO)CC4=CC=CC=C4
InChI
InChI=1S/C41H55N5O9/c1-25(2)19-21-54-30-17-15-29(16-18-30)22-31-38(50)44(6)27(5)41(53)55-34(23-28-12-9-8-10-13-28)40(52)46-20-11-14-33(46)36(48)43-32(24-47)39(51)45(7)35(26(3)4)37(49)42-31/h8-10,12-13,15-19,26-27,31-35,47H,11,14,20-24H2,1-7H3,(H,42,49)(H,43,48)/t27-,31-,32-,33-,34+,35-/m0/s1
InChIKey
USJIVQZWXRFTGT-AHBRDIEGSA-N
Synonyms
Pullularin C; CHEMBL2204378
CAS NA
PubChem CID 24762356
ChEMBL ID CHEMBL2204378
*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: 761.9 ALogp: 4.8
HBD: 3 HBA: 9
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 175.0 Aromatic Rings: 4
Heavy Atoms: 55 QED Weighted: 0.257

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.429 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0.999 Pgp-substrate: 0.948
Human Intestinal Absorption (HIA): 0.05 20% Bioavailability (F20%): 0.344
30% Bioavailability (F30%): 0.908

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 87.29%
Volume Distribution (VD): 0.499 Fu: 4.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.037
CYP2C19-inhibitor: 0.164 CYP2C19-substrate: 0.162
CYP2C9-inhibitor: 0.297 CYP2C9-substrate: 0.459
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.166
CYP3A4-inhibitor: 0.928 CYP3A4-substrate: 0.616

ADMET: Excretion

Clearance (CL): 4.508 Half-life (T1/2): 0.325

ADMET: Toxicity

hERG Blockers: 0.083 Human Hepatotoxicity (H-HT): 0.995
Drug-inuced Liver Injury (DILI): 0.977 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.742 Maximum Recommended Daily Dose: 0.849
Skin Sensitization: 0.04 Carcinogencity: 0.038
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.028
*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 0.930 D0E2OU 0.369
ENC003692 0.756 D0J7XL 0.356
ENC003591 0.480 D09NNH 0.310
ENC004971 0.410 D05MNW 0.309
ENC001481 0.399 D07XGH 0.309
ENC003645 0.399 D09PZZ 0.303
ENC002627 0.371 D0U7SH 0.299
ENC002515 0.366 D01TSI 0.299
ENC005139 0.362 D0N4OW 0.297
ENC003593 0.360 D0SP3D 0.297
*Note: the compound similarity was calculated by RDKIT.