Natural Product: ENC003763

NPs Basic Information

Download MOL File
Name
[(1R,2S,3S,5R,6R,8S,10Z,13S,15S,16R,17S)-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
Molecular Formula C30H37NO7
IUPAC Name*
[(1R,2S,3S,5R,6R,8S,10Z,13S,15S,16R,17S)-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[C@H]1C/C=C\C2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H]([C@H]4[C@@H](O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)O
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-CIDHDKDUSA-N
Synonyms
19,20-Epoxycytochalasin D
CAS NA
PubChem CID 139587836
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: 523.6 ALogp: 1.9
HBD: 3 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 126.0 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.316

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.237 MDCK Permeability: 0.00006770
Pgp-inhibitor: 0.008 Pgp-substrate: 0.979
Human Intestinal Absorption (HIA): 0.182 20% Bioavailability (F20%): 0.584
30% Bioavailability (F30%): 0.561

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.277 Plasma Protein Binding (PPB): 65.36%
Volume Distribution (VD): 1.47 Fu: 30.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.078
CYP2C19-inhibitor: 0.044 CYP2C19-substrate: 0.41
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.039
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.12
CYP3A4-inhibitor: 0.797 CYP3A4-substrate: 0.348

ADMET: Excretion

Clearance (CL): 6.927 Half-life (T1/2): 0.785

ADMET: Toxicity

hERG Blockers: 0.144 Human Hepatotoxicity (H-HT): 0.719
Drug-inuced Liver Injury (DILI): 0.93 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.383 Maximum Recommended Daily Dose: 0.877
Skin Sensitization: 0.094 Carcinogencity: 0.211
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.974
*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 0.261
D0SP3D 0.261
D0W7RJ 0.255
D0D4YZ 0.255
D01TSI 0.254
D09NNH 0.254
D06CWH 0.253
D0R1BD 0.246
D0TB8C 0.240
D01XDL 0.239
*Note: the compound similarity was calculated by RDKIT.