Natural Product: ENC003229

NPs Basic Information

Download MOL File
Name
[(1R,3Z,6R,7Z,9S,11Z,13R,14S,16R,17S,18R,19S)-19-benzyl-7,9,16,17-tetramethyl-2,5,21-trioxo-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-trien-6-yl] acetate
Molecular Formula C32H37NO6
IUPAC Name*
[(1R,3Z,6R,7Z,9S,11Z,13R,14S,16R,17S,18R,19S)-19-benzyl-7,9,16,17-tetramethyl-2,5,21-trioxo-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-trien-6-yl] acetate
SMILES
C[C@H]/1C/C=C\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C\C(=O)[C@@H](/C(=C1)/C)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C
InChI
InChI=1S/C32H37NO6/c1-18-10-9-13-23-29-31(5,39-29)20(3)27-24(17-22-11-7-6-8-12-22)33-30(37)32(23,27)26(36)15-14-25(35)28(19(2)16-18)38-21(4)34/h6-9,11-16,18,20,23-24,27-29H,10,17H2,1-5H3,(H,33,37)/b13-9-,15-14-,19-16-/t18-,20-,23-,24-,27-,28+,29-,31+,32+/m0/s1
InChIKey
AZWOSJCABFILKS-NVRMHEMHSA-N
Synonyms
Cytochalasin K; 79648-72-9
CAS NA
PubChem CID 102115580
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolactams

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: 531.6 ALogp: 4.2
HBD: 1 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 102.0 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.265

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.796 MDCK Permeability: 0.00002270
Pgp-inhibitor: 0.999 Pgp-substrate: 0.272
Human Intestinal Absorption (HIA): 0.127 20% Bioavailability (F20%): 0.508
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.789 Plasma Protein Binding (PPB): 87.03%
Volume Distribution (VD): 0.622 Fu: 10.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.083 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.899 CYP2C19-substrate: 0.646
CYP2C9-inhibitor: 0.911 CYP2C9-substrate: 0.018
CYP2D6-inhibitor: 0.178 CYP2D6-substrate: 0.042
CYP3A4-inhibitor: 0.883 CYP3A4-substrate: 0.357

ADMET: Excretion

Clearance (CL): 6.871 Half-life (T1/2): 0.806

ADMET: Toxicity

hERG Blockers: 0.066 Human Hepatotoxicity (H-HT): 0.521
Drug-inuced Liver Injury (DILI): 0.234 AMES Toxicity: 0.174
Rat Oral Acute Toxicity: 0.487 Maximum Recommended Daily Dose: 0.897
Skin Sensitization: 0.798 Carcinogencity: 0.433
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.97
*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
ENC004473 0.669 D01TSI 0.269
ENC002828 0.612 D0V3ZA 0.262
ENC002202 0.603 D0SP3D 0.262
ENC002762 0.576 D09NNH 0.255
ENC003712 0.575 D0C4RB 0.240
ENC001886 0.566 D0W7RJ 0.240
ENC001865 0.562 D06CWH 0.240
ENC002120 0.557 D00OAY 0.239
ENC006059 0.553 D07DIM 0.239
ENC004341 0.553 D0O5WP 0.238
*Note: the compound similarity was calculated by RDKIT.