Natural Product: ENC003712

NPs Basic Information

Download MOL File
Name
18-Deoxy-19,20-epoxycytochalasin Q
Molecular Formula C30H37NO6
IUPAC Name*
[(1R,2S,3R,5S,6S,8S,10Z,13S,15R,16S,17R,18S)-18-benzyl-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate
SMILES
C[C@H]1C/C=C\C2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@H]([C@H]5[C@@H](O5)[C@@H](C1=O)C)OC(=O)C)C(=O)N[C@H]4CC6=CC=CC=C6)C)C
InChI
InChI=1S/C30H37NO6/c1-15-10-9-13-20-26-29(5,37-26)17(3)22-21(14-19-11-7-6-8-12-19)31-28(34)30(20,22)27(35-18(4)32)25-24(36-25)16(2)23(15)33/h6-9,11-13,15-17,20-22,24-27H,10,14H2,1-5H3,(H,31,34)/b13-9-/t15-,16+,17-,20?,21-,22-,24-,25+,26-,27+,29+,30-/m0/s1
InChIKey
ZVDZUUFSGNTNLH-RVIPWBFWSA-N
Synonyms
18-Deoxy-19,20-epoxycytochalasin Q
CAS NA
PubChem CID 139586853
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 507.6 ALogp: 3.4
HBD: 1 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 97.5 Aromatic Rings: 6
Heavy Atoms: 37 QED Weighted: 0.377

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.814 MDCK Permeability: 0.00007180
Pgp-inhibitor: 0.986 Pgp-substrate: 0.073
Human Intestinal Absorption (HIA): 0.1 20% Bioavailability (F20%): 0.135
30% Bioavailability (F30%): 0.236

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.649 Plasma Protein Binding (PPB): 82.26%
Volume Distribution (VD): 1.983 Fu: 12.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.114
CYP2C19-inhibitor: 0.073 CYP2C19-substrate: 0.421
CYP2C9-inhibitor: 0.104 CYP2C9-substrate: 0.022
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.299
CYP3A4-inhibitor: 0.865 CYP3A4-substrate: 0.509

ADMET: Excretion

Clearance (CL): 9.68 Half-life (T1/2): 0.765

ADMET: Toxicity

hERG Blockers: 0.421 Human Hepatotoxicity (H-HT): 0.808
Drug-inuced Liver Injury (DILI): 0.956 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.564 Maximum Recommended Daily Dose: 0.738
Skin Sensitization: 0.256 Carcinogencity: 0.097
Eye Corrosion: 0.004 Eye Irritation: 0.012
Respiratory Toxicity: 0.979
*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
ENC001886 0.793 D0W7RJ 0.248
ENC002828 0.750 D00OAY 0.247
ENC005176 0.708 D0M6VK 0.244
ENC005505 0.683 D04LHJ 0.243
ENC002202 0.680 D0TB8C 0.242
ENC004310 0.672 D0V3ZA 0.242
ENC003763 0.656 D0D4YZ 0.241
ENC005175 0.656 D0R1BD 0.239
ENC005506 0.656 D07HOF 0.239
ENC005546 0.653 D0D4IH 0.237
*Note: the compound similarity was calculated by RDKIT.