Natural Product: ENC002762

NPs Basic Information

Download MOL File
Name
[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
Molecular Formula C30H39NO5
IUPAC Name*
[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-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@@H](/C=C\[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C
InChI
InChI=1S/C30H39NO5/c1-18-10-9-13-22-26-29(5,36-26)19(2)25-23(16-21-11-7-6-8-12-21)31-27(33)30(22,25)24(35-20(3)32)14-15-28(4,34)17-18/h6-9,11-15,18-19,22-26,34H,10,16-17H2,1-5H3,(H,31,33)/b13-9-,15-14-/t18-,19-,22-,23-,24+,25-,26-,28-,29+,30+/m0/s1
InChIKey
QHZKOXCMCJMHJE-ILIZJMQPSA-N
Synonyms
Epoxycytochalasin H; NCGC00247576-01; 96639-05-3
CAS NA
PubChem CID 53316350
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: 3.9
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 88.2 Aromatic Rings: 5
Heavy Atoms: 36 QED Weighted: 0.365

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.968 MDCK Permeability: 0.00002870
Pgp-inhibitor: 0.971 Pgp-substrate: 0.69
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.476
30% Bioavailability (F30%): 0.412

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.821 Plasma Protein Binding (PPB): 75.01%
Volume Distribution (VD): 1.025 Fu: 22.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.035 CYP1A2-substrate: 0.117
CYP2C19-inhibitor: 0.668 CYP2C19-substrate: 0.727
CYP2C9-inhibitor: 0.733 CYP2C9-substrate: 0.074
CYP2D6-inhibitor: 0.055 CYP2D6-substrate: 0.159
CYP3A4-inhibitor: 0.911 CYP3A4-substrate: 0.452

ADMET: Excretion

Clearance (CL): 6.347 Half-life (T1/2): 0.864

ADMET: Toxicity

hERG Blockers: 0.416 Human Hepatotoxicity (H-HT): 0.833
Drug-inuced Liver Injury (DILI): 0.372 AMES Toxicity: 0.196
Rat Oral Acute Toxicity: 0.256 Maximum Recommended Daily Dose: 0.886
Skin Sensitization: 0.229 Carcinogencity: 0.057
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.948
*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
ENC003653 0.827 D06CWH 0.276
ENC002261 0.827 D05VQI 0.270
ENC002202 0.820 D0V3ZA 0.260
ENC004468 0.761 D0R1BD 0.254
ENC005133 0.748 D01TSI 0.253
ENC002828 0.739 D09NNH 0.253
ENC001922 0.728 D0SP3D 0.253
ENC003331 0.725 D0TB8C 0.247
ENC002763 0.701 D0W7RJ 0.245
ENC001886 0.667 D07HOF 0.244
*Note: the compound similarity was calculated by RDKIT.