Natural Product: ENC005176

NPs Basic Information

Download MOL File
Name
18-deoxy-19,20-epoxy-cytochalasin C
Molecular Formula C30H37NO6
IUPAC Name*
(17-benzyl-13-hydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl)acetate
SMILES
CC(=O)OC1C2OC2C(C)C(=O)C(C)CC=CC2C(O)C(C)=C(C)C3C(Cc4ccccc4)NC(=O)C213
InChI
InChI=1S/C30H37NO6/c1-15-10-9-13-21-25(34)17(3)16(2)23-22(14-20-11-7-6-8-12-20)31-29(35)30(21,23)28(36-19(5)32)27-26(37-27)18(4)24(15)33/h6-9,11-13,15,18,21-23,25-28,34H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,18+,21-,22-,23-,25+,26-,27+,28+,30-/m0/s1
InChIKey
ABSZCAQHXWKEEY-ZEHQWOJSSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 507.63 ALogp: 3.2
HBD: 2 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 105.2 Aromatic Rings: 5
Heavy Atoms: 37 QED Weighted: 0.365

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.983 MDCK Permeability: 0.00006350
Pgp-inhibitor: 0.899 Pgp-substrate: 0.97
Human Intestinal Absorption (HIA): 0.106 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.622 Plasma Protein Binding (PPB): 95.91%
Volume Distribution (VD): 2.086 Fu: 4.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.101
CYP2C19-inhibitor: 0.101 CYP2C19-substrate: 0.25
CYP2C9-inhibitor: 0.097 CYP2C9-substrate: 0.059
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.775 CYP3A4-substrate: 0.483

ADMET: Excretion

Clearance (CL): 12.099 Half-life (T1/2): 0.018

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.906
Drug-inuced Liver Injury (DILI): 0.955 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.903 Maximum Recommended Daily Dose: 0.392
Skin Sensitization: 0.054 Carcinogencity: 0.039
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.868
*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
ENC005174 0.791 D0M6VK 0.256
ENC003335 0.791 D04LHJ 0.254
ENC003619 0.791 D09NNH 0.250
ENC003712 0.708 D0V3ZA 0.250
ENC004463 0.678 D0D4YZ 0.250
ENC005175 0.648 D0D4IH 0.248
ENC005506 0.648 D05ZJG 0.246
ENC003763 0.648 D0IN7I 0.245
ENC002763 0.621 D0FX2Q 0.243
ENC005505 0.609 D0SP3D 0.243
*Note: the compound similarity was calculated by RDKIT.