Natural Product: ENC005506

NPs Basic Information

Download MOL File
Name
19,20-Epoxy cytochalasin D
Molecular Formula C30H37NO7
IUPAC Name*
(17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl)acetate
SMILES
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(C=CCC(C)C(=O)C(C)(O)C2OC2C3OC(C)=O)C1O
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/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9+/t15-,16+,20-,21-,22-,23+,24-,26-,27+,29-,30-/m0/s1
InChIKey
WHJRAYUHVRYTTH-HKAXZOPWSA-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: 2.1
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: -5.051 MDCK Permeability: 0.00005900
Pgp-inhibitor: 0.015 Pgp-substrate: 0.187
Human Intestinal Absorption (HIA): 0.248 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.503 Plasma Protein Binding (PPB): 76.60%
Volume Distribution (VD): 1.933 Fu: 22.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.094
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.315
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.065
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.108
CYP3A4-inhibitor: 0.798 CYP3A4-substrate: 0.458

ADMET: Excretion

Clearance (CL): 7.937 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.493
Drug-inuced Liver Injury (DILI): 0.912 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.976 Maximum Recommended Daily Dose: 0.603
Skin Sensitization: 0.015 Carcinogencity: 0.335
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.799
*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
ENC003763 1.000 D0V3ZA 0.261
ENC005175 1.000 D0SP3D 0.261
ENC005505 0.809 D0W7RJ 0.255
ENC004310 0.795 D0D4YZ 0.255
ENC005174 0.778 D01TSI 0.254
ENC003335 0.778 D09NNH 0.254
ENC003619 0.778 D06CWH 0.253
ENC001886 0.771 D0R1BD 0.246
ENC004026 0.752 D0TB8C 0.240
ENC003300 0.692 D01XDL 0.239
*Note: the compound similarity was calculated by RDKIT.