NPs Basic Information
|
Name |
21-Acetoxycytochalasin J3
|
| Molecular Formula | C30H37NO4 | |
| IUPAC Name* |
(4-benzyl-6,13,15-trimethyl-7-methylidene-2-oxo-18-oxa-3-azapentacyclo[9.6.1.19,12.01,5.017,19]nonadec-14-en-10-yl)acetate
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| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)CC2C(C)=CC(C)CC4OC1C3C42
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|
| InChI |
InChI=1S/C30H37NO4/c1-15-11-16(2)21-14-24(34-19(5)32)30-26(22(31-29(30)33)13-20-9-7-6-8-10-20)17(3)18(4)28-27(30)25(21)23(12-15)35-28/h6-11,15,17,21-28H,4,12-14H2,1-3,5H3,(H,31,33)/t15-,17-,21+,22+,23-,24-,25-,26+,27+,28-,30-/m1/s1
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| InChIKey |
YSJADBHWPWGSNO-MJYFMLLLSA-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: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 64.6 | Aromatic Rings: | 6 |
| Heavy Atoms: | 35 | QED Weighted: | 0.495 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.84 | MDCK Permeability: | 0.00005620 |
| Pgp-inhibitor: | 0.817 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.473 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.155 | Plasma Protein Binding (PPB): | 94.90% |
| Volume Distribution (VD): | 1.453 | Fu: | 5.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.139 |
| CYP2C19-inhibitor: | 0.431 | CYP2C19-substrate: | 0.797 |
| CYP2C9-inhibitor: | 0.283 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.424 |
| CYP3A4-inhibitor: | 0.857 | CYP3A4-substrate: | 0.796 |
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ADMET: Excretion
| Clearance (CL): | 9.497 | Half-life (T1/2): | 0.01 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.778 |
| Drug-inuced Liver Injury (DILI): | 0.579 | AMES Toxicity: | 0.088 |
| Rat Oral Acute Toxicity: | 0.967 | Maximum Recommended Daily Dose: | 0.885 |
| Skin Sensitization: | 0.017 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC003956 |  |
0.808 | D0TB8C |  |
0.267 | ||
| ENC003936 |  |
0.696 | D0M6VK |  |
0.254 | ||
| ENC004543 |  |
0.652 | D04LHJ |  |
0.252 | ||
| ENC005127 |  |
0.621 | D0D4IH |  |
0.246 | ||
| ENC005759 |  |
0.602 | D05ZJG |  |
0.244 | ||
| ENC004745 |  |
0.563 | D0IN7I |  |
0.243 | ||
| ENC005128 |  |
0.545 | D09NNH |  |
0.242 | ||
| ENC004341 |  |
0.535 | D0V3ZA |  |
0.242 | ||
| ENC006059 |  |
0.535 | D06WTZ |  |
0.236 | ||
| ENC003937 |  |
0.524 | D02KIE |  |
0.236 | ||