NPs Basic Information
|
Name |
21-Acetoxycytochalasin J2
|
| Molecular Formula | C30H37NO4 | |
| IUPAC Name* |
(16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,5,9-trien-2-yl)acetate
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| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)=CC(C)CC=CC3C1O
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| InChI |
InChI=1S/C30H37NO4/c1-18-10-9-13-24-28(33)21(4)20(3)27-25(17-23-11-7-6-8-12-23)31-29(34)30(24,27)26(35-22(5)32)15-14-19(2)16-18/h6-9,11-16,18,20,24-28,33H,4,10,17H2,1-3,5H3,(H,31,34)/b13-9+,15-14+,19-16-/t18-,20+,24-,25-,26+,27-,28+,30+/m0/s1
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| InChIKey |
GGQJVEJLGIJFPD-XISMWWAXSA-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: | 475.63 | ALogp: | 4.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 35 | QED Weighted: | 0.475 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.872 | MDCK Permeability: | 0.00003520 |
| Pgp-inhibitor: | 0.114 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.132 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.903 | Plasma Protein Binding (PPB): | 94.57% |
| Volume Distribution (VD): | 1.527 | Fu: | 5.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.088 |
| CYP2C19-inhibitor: | 0.483 | CYP2C19-substrate: | 0.55 |
| CYP2C9-inhibitor: | 0.365 | CYP2C9-substrate: | 0.15 |
| CYP2D6-inhibitor: | 0.093 | CYP2D6-substrate: | 0.663 |
| CYP3A4-inhibitor: | 0.897 | CYP3A4-substrate: | 0.653 |
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ADMET: Excretion
| Clearance (CL): | 7.115 | Half-life (T1/2): | 0.033 |
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ADMET: Toxicity
| hERG Blockers: | 0.139 | Human Hepatotoxicity (H-HT): | 0.438 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.127 |
| Rat Oral Acute Toxicity: | 0.749 | Maximum Recommended Daily Dose: | 0.912 |
| Skin Sensitization: | 0.146 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
 |
D01TSI |  |
0.250 | ||||
|
D06CWH |  |
0.248 | ||||
|
D0OB1J |  |
0.245 | ||||
|
D0IN7I |  |
0.245 | ||||
|
D0TB8C |  |
0.243 | ||||
|
D09NNH |  |
0.243 | ||||
|
D0V3ZA |  |
0.243 | ||||
|
D0G1VX |  |
0.241 | ||||
|
D0R1BD |  |
0.240 | ||||
|
D0A5LH |  |
0.238 | ||||