Natural Product: ENC003802

NPs Basic Information

Download MOL File
Name
Cytochalasin Z28
Molecular Formula C30H37NO6
IUPAC Name*
(1S,5E,8S,10E,12S,13S,15S,17S)-13-hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,15-trimethyl-14-propan-2-ylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C(C)C)[C@H](C3[C@]2(C(=O)N[C@H]3CC4=CC=C(C=C4)O)OC(=O)C/C=C(/C1=O)\C)C)O
InChI
InChI=1S/C30H37NO6/c1-16(2)25-19(5)26-23(15-20-10-12-21(32)13-11-20)31-29(36)30(26)22(28(25)35)8-6-7-17(3)27(34)18(4)9-14-24(33)37-30/h6,8-13,17,19,22-23,26,28,32,35H,7,14-15H2,1-5H3,(H,31,36)/b8-6+,18-9+/t17-,19+,22-,23-,26?,28-,30+/m0/s1
InChIKey
WNLXIJVAWRHENW-XNAJFPMCSA-N
Synonyms
Cytochalasin Z28
CAS NA
PubChem CID 139588560
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene lactones

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: 3.3
HBD: 3 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 113.0 Aromatic Rings: 4
Heavy Atoms: 37 QED Weighted: 0.402

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.776 MDCK Permeability: 0.00005990
Pgp-inhibitor: 0.003 Pgp-substrate: 0.981
Human Intestinal Absorption (HIA): 0.05 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.613 Plasma Protein Binding (PPB): 98.79%
Volume Distribution (VD): 0.79 Fu: 2.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.085
CYP2C19-inhibitor: 0.421 CYP2C19-substrate: 0.421
CYP2C9-inhibitor: 0.549 CYP2C9-substrate: 0.087
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.096
CYP3A4-inhibitor: 0.912 CYP3A4-substrate: 0.385

ADMET: Excretion

Clearance (CL): 11.032 Half-life (T1/2): 0.058

ADMET: Toxicity

hERG Blockers: 0.095 Human Hepatotoxicity (H-HT): 0.41
Drug-inuced Liver Injury (DILI): 0.86 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.636 Maximum Recommended Daily Dose: 0.941
Skin Sensitization: 0.168 Carcinogencity: 0.434
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.982
*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
ENC003672 0.743 D0S2BV 0.265
ENC004801 0.612 D06XZW 0.264
ENC001865 0.593 D0S0LZ 0.233
ENC004119 0.466 D0FX2Q 0.232
ENC004372 0.446 D04UTT 0.226
ENC002183 0.444 D0SP3D 0.225
ENC002622 0.431 D09NNH 0.225
ENC004371 0.430 D0V3ZA 0.224
ENC002161 0.423 D0Q0PR 0.222
ENC005176 0.420 D01XDL 0.221
*Note: the compound similarity was calculated by RDKIT.