Natural Product: ENC005174

NPs Basic Information

Download MOL File
Name
19,20-epoxycytochalasins C
Molecular Formula C30H37NO7
IUPAC Name*
(18-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,20-dioxo-4-oxa-19-azatetracyclo[10.7.0.01,17.03,5]nonadeca-10,14-dien-2-yl)acetate
SMILES
CC(=O)OC1C2OC2C(C)(O)C(=O)C(C)CC=CC2C(O)C(C)=C(C)C3C(Cc4ccccc4)NC(=O)C213
InChI
InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15,20-24,26-27,33,36H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,20-,21-,22-,23+,24+,26+,27+,29-,30-/m0/s1
InChIKey
ZOSGFLUFAVFHCM-OVLWGNJGSA-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: 523.63 ALogp: 2.3
HBD: 3 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 125.5 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.316

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.135 MDCK Permeability: 0.00005440
Pgp-inhibitor: 0.953 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.169 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.545 Plasma Protein Binding (PPB): 93.14%
Volume Distribution (VD): 2.066 Fu: 8.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.063 CYP2C19-substrate: 0.449
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.069
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.134
CYP3A4-inhibitor: 0.759 CYP3A4-substrate: 0.473

ADMET: Excretion

Clearance (CL): 8.88 Half-life (T1/2): 0.026

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.662
Drug-inuced Liver Injury (DILI): 0.894 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.876 Maximum Recommended Daily Dose: 0.215
Skin Sensitization: 0.022 Carcinogencity: 0.085
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.248
*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
D0V3ZA 0.268
D0SP3D 0.267
D01TSI 0.261
D09NNH 0.261
D0O5WP 0.261
D0W7RJ 0.255
D0D4YZ 0.255
D06CWH 0.253
D0C4RB 0.250
D02HSB 0.248
*Note: the compound similarity was calculated by RDKIT.