Natural Product: ENC002183

NPs Basic Information

Download MOL File
Name
Cytochalasin Z7
Molecular Formula C28H35NO5
IUPAC Name*
(1S,4E,6S,7R,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10-diene-3,19-dione
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)/C=C/[C@@H]([C@@H]1O)C)C)O
InChI
InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-18,21-22,24-26,31-32H,4,9,15H2,1-3H3,(H,29,33)/b12-8+,14-13+/t16-,17-,18+,21-,22-,24-,25+,26+,28+/m0/s1
InChIKey
OZDYYVVFUQMENY-TZMRIDSPSA-N
Synonyms
Cytochalasin Z7; CHEMBL497529; (1S,4E,6S,7R,8S,10E,12S,13S,15S,16S,17S)-17-Benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10-diene-3,19-dione; 896133-06-5
CAS NA
PubChem CID 11705387
ChEMBL ID CHEMBL497529
*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: 465.6 ALogp: 2.9
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.457

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.235 MDCK Permeability: 0.00009490
Pgp-inhibitor: 0 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.273 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.035

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.838 Plasma Protein Binding (PPB): 95.47%
Volume Distribution (VD): 1.262 Fu: 5.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.065 CYP1A2-substrate: 0.1
CYP2C19-inhibitor: 0.104 CYP2C19-substrate: 0.476
CYP2C9-inhibitor: 0.074 CYP2C9-substrate: 0.047
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.101
CYP3A4-inhibitor: 0.86 CYP3A4-substrate: 0.315

ADMET: Excretion

Clearance (CL): 7.794 Half-life (T1/2): 0.019

ADMET: Toxicity

hERG Blockers: 0.171 Human Hepatotoxicity (H-HT): 0.333
Drug-inuced Liver Injury (DILI): 0.157 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.947 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.203 Carcinogencity: 0.689
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.983
*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
ENC002161 0.757 D0SP3D 0.247
ENC004369 0.729 D09NNH 0.247
ENC006133 0.634 D0V3ZA 0.247
ENC003955 0.634 D01TSI 0.240
ENC005761 0.609 D06CWH 0.237
ENC003300 0.595 D0I0DL 0.235
ENC004243 0.595 D08UMH 0.233
ENC003685 0.591 D0E4DW 0.231
ENC004120 0.590 D0D7KC 0.231
ENC002419 0.582 D0U5RT 0.230
*Note: the compound similarity was calculated by RDKIT.