NPs Basic Information
|
Name |
cytochalasin Z17
|
| Molecular Formula | C28H33NO5 | |
| IUPAC Name* |
17-benzyl-13-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,14-triene-3,7,19-trione
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| SMILES |
CC1=CCC(=O)OC23C(=O)NC(Cc4ccccc4)C2C(C)=C(C)C(O)C3C=CCC(C)C1=O
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|
| InChI |
InChI=1S/C28H33NO5/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/h5-8,10-13,16,21-22,24,26,32H,9,14-15H2,1-4H3,(H,29,33)/b12-8+,17-13-/t16-,21-,22-,24-,26+,28+/m0/s1
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| InChIKey |
ZXLCFNNJGGXTCQ-LCPIHJEDSA-N
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| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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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 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: | 463.57 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.507 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.865 | MDCK Permeability: | 0.00004320 |
| Pgp-inhibitor: | 0.863 | Pgp-substrate: | 0.882 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.844 | Plasma Protein Binding (PPB): | 97.88% |
| Volume Distribution (VD): | 1.871 | Fu: | 3.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.11 |
| CYP2C19-inhibitor: | 0.494 | CYP2C19-substrate: | 0.355 |
| CYP2C9-inhibitor: | 0.314 | CYP2C9-substrate: | 0.084 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.137 |
| CYP3A4-inhibitor: | 0.923 | CYP3A4-substrate: | 0.603 |
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ADMET: Excretion
| Clearance (CL): | 13.014 | Half-life (T1/2): | 0.027 |
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ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.83 |
| Drug-inuced Liver Injury (DILI): | 0.919 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.644 | Maximum Recommended Daily Dose: | 0.907 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.808 |
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*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 |  |
0.810 | D0V3ZA |  |
0.276 | ||
| ENC001865 |  |
0.688 | D09NNH |  |
0.276 | ||
| ENC002174 |  |
0.664 | D01TSI |  |
0.269 | ||
| ENC002161 |  |
0.649 | D0SP3D |  |
0.268 | ||
| ENC003802 |  |
0.612 | D08UMH |  |
0.254 | ||
| ENC005129 |  |
0.564 | D06XZW |  |
0.250 | ||
| ENC004463 |  |
0.560 | D0T0KA |  |
0.248 | ||
| ENC005176 |  |
0.556 | D0Y7RW |  |
0.248 | ||
| ENC004368 |  |
0.551 | D0NS6H |  |
0.241 | ||
| ENC005130 |  |
0.551 | D0Z9NZ |  |
0.241 | ||