Natural Product: ENC002828

NPs Basic Information

Download MOL File
Name
18-Deoxycytochalasin Q
Molecular Formula C30H37NO5
IUPAC Name*
[(1R,2R,3E,5S,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5,7,14,15-tetramethyl-6,19-dioxo-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@@H](C1=O)C)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C
InChI
InChI=1S/C30H37NO5/c1-17-10-9-13-22-27-29(5,36-27)19(3)25-23(16-21-11-7-6-8-12-21)31-28(34)30(22,25)24(35-20(4)32)15-14-18(2)26(17)33/h6-9,11-15,17-19,22-25,27H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,19-,22-,23-,24+,25-,27-,29+,30+/m0/s1
InChIKey
BKYYCQITLVBDMY-YUDFGMRISA-N
Synonyms
18-Deoxycytochalasin Q; CHEBI:188769; [(1R,2R,3E,5S,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
CAS NA
PubChem CID 56590339
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: 4.2
HBD: 1 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 85.0 Aromatic Rings: 5
Heavy Atoms: 36 QED Weighted: 0.378

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.827 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0.992 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.043 20% Bioavailability (F20%): 0.033
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.533 Plasma Protein Binding (PPB): 97.35%
Volume Distribution (VD): 1.573 Fu: 3.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.045 CYP1A2-substrate: 0.109
CYP2C19-inhibitor: 0.267 CYP2C19-substrate: 0.421
CYP2C9-inhibitor: 0.497 CYP2C9-substrate: 0.04
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.227
CYP3A4-inhibitor: 0.916 CYP3A4-substrate: 0.494

ADMET: Excretion

Clearance (CL): 5.288 Half-life (T1/2): 0.708

ADMET: Toxicity

hERG Blockers: 0.082 Human Hepatotoxicity (H-HT): 0.962
Drug-inuced Liver Injury (DILI): 0.969 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.291 Maximum Recommended Daily Dose: 0.862
Skin Sensitization: 0.085 Carcinogencity: 0.022
Eye Corrosion: 0.006 Eye Irritation: 0.01
Respiratory Toxicity: 0.906
*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
ENC002202 0.804 D0V3ZA 0.260
ENC003300 0.761 D0W7RJ 0.254
ENC003712 0.750 D01TSI 0.253
ENC002762 0.739 D09NNH 0.253
ENC005439 0.728 D0SP3D 0.253
ENC001886 0.694 D0TB8C 0.247
ENC004026 0.634 D0R1BD 0.244
ENC005546 0.615 D07HOF 0.244
ENC003229 0.612 D06CWH 0.244
ENC003653 0.608 D00OAY 0.243
*Note: the compound similarity was calculated by RDKIT.