Natural Product: ENC004444

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-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
Molecular Formula C30H37NO5
IUPAC Name*
[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-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=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C
InChI
InChI=1S/C30H37NO5/c1-18-10-9-13-23-16-19(2)20(3)26-24(17-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)27(18)33/h6-9,11-16,18,20,23-26,35H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,20+,23-,24-,25+,26-,29+,30+/m0/s1
InChIKey
VFEKKHXLJKMKBO-QTYSQMMNSA-N
Synonyms
Zygosporin G; 25374-69-0
CAS NA
PubChem CID 156588125
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: 491.6 ALogp: 3.9
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 92.7 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.006 MDCK Permeability: 0.00001350
Pgp-inhibitor: 0.339 Pgp-substrate: 0.973
Human Intestinal Absorption (HIA): 0.197 20% Bioavailability (F20%): 0.283
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.658 Plasma Protein Binding (PPB): 92.87%
Volume Distribution (VD): 1.406 Fu: 3.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.057 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.666 CYP2C19-substrate: 0.468
CYP2C9-inhibitor: 0.749 CYP2C9-substrate: 0.072
CYP2D6-inhibitor: 0.204 CYP2D6-substrate: 0.096
CYP3A4-inhibitor: 0.952 CYP3A4-substrate: 0.445

ADMET: Excretion

Clearance (CL): 4.146 Half-life (T1/2): 0.277

ADMET: Toxicity

hERG Blockers: 0.104 Human Hepatotoxicity (H-HT): 0.631
Drug-inuced Liver Injury (DILI): 0.719 AMES Toxicity: 0.043
Rat Oral Acute Toxicity: 0.759 Maximum Recommended Daily Dose: 0.976
Skin Sensitization: 0.154 Carcinogencity: 0.097
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
ENC005442 0.861 D01TSI 0.283
ENC001922 0.815 D0V3ZA 0.276
ENC005440 0.800 D09NNH 0.268
ENC004542 0.800 D0SP3D 0.268
ENC005439 0.798 D0W7RJ 0.265
ENC004026 0.770 D06CWH 0.261
ENC005441 0.735 D0E9KA 0.257
ENC002202 0.733 D0R1BD 0.256
ENC004463 0.724 D0A5LH 0.250
ENC004541 0.636 D0O5WP 0.249
*Note: the compound similarity was calculated by RDKIT.