Natural Product: ENC002763

NPs Basic Information

Download MOL File
Name
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
Molecular Formula C30H39NO5
IUPAC Name*
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
SMILES
C[C@H]1C/C=C\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C\[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C)O
InChI
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,23-,24-,25+,26-,27+,29-,30+/m0/s1
InChIKey
WFSYATBEJTUDQA-XMFKKRFLSA-N
Synonyms
cytochalasin n; NCGC00247577-01
CAS NA
PubChem CID 53316351
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 493.6 ALogp: 2.8
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.425

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.244 MDCK Permeability: 0.00001350
Pgp-inhibitor: 0.169 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.067 20% Bioavailability (F20%): 0.698
30% Bioavailability (F30%): 0.634

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.265 Plasma Protein Binding (PPB): 89.51%
Volume Distribution (VD): 1.027 Fu: 7.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.819 CYP2C19-substrate: 0.77
CYP2C9-inhibitor: 0.785 CYP2C9-substrate: 0.264
CYP2D6-inhibitor: 0.122 CYP2D6-substrate: 0.182
CYP3A4-inhibitor: 0.906 CYP3A4-substrate: 0.45

ADMET: Excretion

Clearance (CL): 6.681 Half-life (T1/2): 0.883

ADMET: Toxicity

hERG Blockers: 0.231 Human Hepatotoxicity (H-HT): 0.927
Drug-inuced Liver Injury (DILI): 0.37 AMES Toxicity: 0.069
Rat Oral Acute Toxicity: 0.257 Maximum Recommended Daily Dose: 0.793
Skin Sensitization: 0.156 Carcinogencity: 0.02
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.856
*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
ENC004463 0.818 D06CWH 0.286
ENC003169 0.810 D0V3ZA 0.269
ENC004468 0.768 D0SP3D 0.268
ENC005134 0.739 D05VQI 0.262
ENC003653 0.724 D01TSI 0.261
ENC002261 0.724 D09NNH 0.261
ENC001922 0.719 D0O5WP 0.261
ENC002762 0.701 D0D7KC 0.257
ENC002174 0.693 D0TB8C 0.257
ENC003331 0.675 D0C4RB 0.250
*Note: the compound similarity was calculated by RDKIT.