Natural Product: ENC003806

NPs Basic Information

Download MOL File
Name
Periconiasin F
Molecular Formula C22H33NO3
IUPAC Name*
(1S,2S,4S,6R,9S,12S,13R,14S)-2,4-dihydroxy-11,12-dimethyl-7-methylidene-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.01,13.02,6]hexadec-10-en-16-one
SMILES
C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](CC(=C)[C@@H]4[C@]3(C[C@H](C4)O)O)C=C1C)CC(C)C
InChI
InChI=1S/C22H33NO3/c1-11(2)6-18-19-14(5)12(3)7-15-8-13(4)17-9-16(24)10-21(17,26)22(15,19)20(25)23-18/h7,11,14-19,24,26H,4,6,8-10H2,1-3,5H3,(H,23,25)/t14-,15-,16+,17-,18+,19+,21+,22-/m1/s1
InChIKey
IVNMYYQUDTZHEP-WAEZUTTDSA-N
Synonyms
Periconiasin F
CAS NA
PubChem CID 139588749
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaspirodecane derivative
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaspirodecane derivative

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: 1.9
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 69.6 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.398 MDCK Permeability: 0.00005190
Pgp-inhibitor: 0.001 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.935
30% Bioavailability (F30%): 0.294

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.885 Plasma Protein Binding (PPB): 61.29%
Volume Distribution (VD): 1.195 Fu: 26.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.194
CYP2C19-inhibitor: 0.084 CYP2C19-substrate: 0.696
CYP2C9-inhibitor: 0.06 CYP2C9-substrate: 0.036
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.09
CYP3A4-inhibitor: 0.614 CYP3A4-substrate: 0.273

ADMET: Excretion

Clearance (CL): 14.139 Half-life (T1/2): 0.079

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.467
Drug-inuced Liver Injury (DILI): 0.068 AMES Toxicity: 0.062
Rat Oral Acute Toxicity: 0.934 Maximum Recommended Daily Dose: 0.944
Skin Sensitization: 0.236 Carcinogencity: 0.905
Eye Corrosion: 0.005 Eye Irritation: 0.017
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
ENC003433 0.707 D0F1EX 0.250
ENC003434 0.602 D0E9KA 0.246
ENC005824 0.448 D03IKT 0.239
ENC005825 0.443 D0W2EK 0.233
ENC002049 0.426 D08PIQ 0.233
ENC004242 0.423 D04SFH 0.232
ENC003740 0.417 D06WTZ 0.230
ENC005136 0.411 D08SVH 0.226
ENC002636 0.410 D0D2TN 0.222
ENC004462 0.410 D0C8HR 0.221
*Note: the compound similarity was calculated by RDKIT.