Natural Product: ENC001922

NPs Basic Information

Download MOL File
Name
[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
Molecular Formula C30H39NO4
IUPAC Name*
[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
SMILES
C[C@H]1C/C=C/[C@H]2C=C([C@H]([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
InChI
InChI=1S/C30H39NO4/c1-19-10-9-13-24-16-20(2)21(3)27-25(17-23-11-7-6-8-12-23)31-28(33)30(24,27)26(35-22(4)32)14-15-29(5,34)18-19/h6-9,11-16,19,21,24-27,34H,10,17-18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19-,21+,24-,25-,26+,27-,29-,30+/m0/s1
InChIKey
LYHWACCLUSDGME-HTGZJUKKSA-N
Synonyms
RKS-1778; CHEMBL517485; [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-Benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CAS NA
PubChem CID 9847900
ChEMBL ID CHEMBL517485
*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: 477.6 ALogp: 4.5
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 4
Heavy Atoms: 35 QED Weighted: 0.464

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.086 MDCK Permeability: 0.00001710
Pgp-inhibitor: 0.766 Pgp-substrate: 0.988
Human Intestinal Absorption (HIA): 0.48 20% Bioavailability (F20%): 0.055
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.749 Plasma Protein Binding (PPB): 93.21%
Volume Distribution (VD): 1.165 Fu: 3.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.11 CYP1A2-substrate: 0.118
CYP2C19-inhibitor: 0.919 CYP2C19-substrate: 0.612
CYP2C9-inhibitor: 0.898 CYP2C9-substrate: 0.136
CYP2D6-inhibitor: 0.591 CYP2D6-substrate: 0.148
CYP3A4-inhibitor: 0.944 CYP3A4-substrate: 0.305

ADMET: Excretion

Clearance (CL): 3.721 Half-life (T1/2): 0.114

ADMET: Toxicity

hERG Blockers: 0.314 Human Hepatotoxicity (H-HT): 0.753
Drug-inuced Liver Injury (DILI): 0.224 AMES Toxicity: 0.263
Rat Oral Acute Toxicity: 0.651 Maximum Recommended Daily Dose: 0.982
Skin Sensitization: 0.311 Carcinogencity: 0.072
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.977
*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
ENC004542 0.815 D06CWH 0.273
ENC004444 0.815 D01TSI 0.272
ENC004541 0.782 D05VQI 0.267
ENC004468 0.766 D0V3ZA 0.264
ENC005440 0.750 D0TB8C 0.260
ENC005441 0.748 D09NNH 0.257
ENC005439 0.732 D0SP3D 0.257
ENC003331 0.729 D0E9KA 0.252
ENC002762 0.728 D0D7KC 0.252
ENC003653 0.722 D0R1BD 0.250
*Note: the compound similarity was calculated by RDKIT.