Natural Product: ENC003434

NPs Basic Information

Download MOL File
Name
Periconiasin D
Molecular Formula C22H33NO3
IUPAC Name*
(1S,2S,5S,6R,7S,10S,12R,16S)-1-hydroxy-7,8,12-trimethyl-5-(2-methylpropyl)-13-oxa-4-azapentacyclo[12.2.1.02,6.02,10.012,16]heptadec-8-en-3-one
SMILES
C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](C[C@@]4([C@@H]5[C@]3(CC(C5)O4)O)C)C=C1C)CC(C)C
InChI
InChI=1S/C22H33NO3/c1-11(2)6-16-18-13(4)12(3)7-14-9-20(5)17-8-15(26-20)10-21(17,25)22(14,18)19(24)23-16/h7,11,13-18,25H,6,8-10H2,1-5H3,(H,23,24)/t13-,14-,15?,16+,17-,18+,20-,21+,22-/m1/s1
InChIKey
MWUDXCKYFLGDEF-PQWFSCETSA-N
Synonyms
Periconiasin D; J3.567.282F
CAS NA
PubChem CID 132577309
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 359.5 ALogp: 2.3
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 58.6 Aromatic Rings: 5
Heavy Atoms: 26 QED Weighted: 0.737

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.049 MDCK Permeability: 0.00006660
Pgp-inhibitor: 0.27 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.629
30% Bioavailability (F30%): 0.122

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.9 Plasma Protein Binding (PPB): 79.47%
Volume Distribution (VD): 1.214 Fu: 6.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.619
CYP2C19-inhibitor: 0.2 CYP2C19-substrate: 0.795
CYP2C9-inhibitor: 0.102 CYP2C9-substrate: 0.035
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.119
CYP3A4-inhibitor: 0.828 CYP3A4-substrate: 0.359

ADMET: Excretion

Clearance (CL): 14.208 Half-life (T1/2): 0.072

ADMET: Toxicity

hERG Blockers: 0.09 Human Hepatotoxicity (H-HT): 0.487
Drug-inuced Liver Injury (DILI): 0.214 AMES Toxicity: 0.315
Rat Oral Acute Toxicity: 0.947 Maximum Recommended Daily Dose: 0.907
Skin Sensitization: 0.472 Carcinogencity: 0.917
Eye Corrosion: 0.009 Eye Irritation: 0.021
Respiratory Toxicity: 0.979
*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
ENC003806 0.602 D0E9KA 0.244
ENC003433 0.549 D0D2TN 0.241
ENC005824 0.485 D0W2EK 0.241
ENC005825 0.400 D03IKT 0.237
ENC002049 0.396 D0F1EX 0.237
ENC005136 0.394 D08PIQ 0.231
ENC005810 0.394 D0Y2YP 0.230
ENC004462 0.393 D04SFH 0.230
ENC004242 0.393 D02JNM 0.224
ENC002636 0.393 D04QNO 0.217
*Note: the compound similarity was calculated by RDKIT.