NPs Basic Information
|
Name |
sclerketide E
|
| Molecular Formula | C23H26ClNO6 | |
| IUPAC Name* |
2-[7-acetyloxy-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisoquinolin-2-yl]aceticacid
|
|
| SMILES |
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CC(=O)O
|
|
| InChI |
InChI=1S/C23H26ClNO6/c1-6-13(2)9-14(3)7-8-16-10-17-18(11-25(16)12-19(27)28)21(29)23(5,31-15(4)26)22(30)20(17)24/h7-11,13H,6,12H2,1-5H3,(H,27,28)/b8-7+,14-9+/t13-,23+/m0/s1
|
|
| InChIKey |
PKIUGCXVATWMHM-SEAFAFSMSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 447.92 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 31 | QED Weighted: | 0.351 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.214 | MDCK Permeability: | 0.00003930 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.042 | 20% Bioavailability (F20%): | 0.051 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.358 | Plasma Protein Binding (PPB): | 87.18% |
| Volume Distribution (VD): | 0.407 | Fu: | 14.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.116 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.188 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.517 | CYP2C9-substrate: | 0.35 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.099 |
| CYP3A4-inhibitor: | 0.542 | CYP3A4-substrate: | 0.463 |
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ADMET: Excretion
| Clearance (CL): | 1.121 | Half-life (T1/2): | 0.93 |
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ADMET: Toxicity
| hERG Blockers: | 0.287 | Human Hepatotoxicity (H-HT): | 0.908 |
| Drug-inuced Liver Injury (DILI): | 0.983 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.39 | Maximum Recommended Daily Dose: | 0.891 |
| Skin Sensitization: | 0.703 | Carcinogencity: | 0.739 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.779 |
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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 | ||
| ENC002463 |  |
0.848 | D05QDC |  |
0.237 | ||
| ENC001870 |  |
0.820 | D0B1IP |  |
0.226 | ||
| ENC003605 |  |
0.728 | D06BLQ |  |
0.217 | ||
| ENC003676 |  |
0.688 | D02DGU |  |
0.216 | ||
| ENC001841 |  |
0.674 | D0G3PI |  |
0.216 | ||
| ENC006053 |  |
0.653 | D00DKK |  |
0.216 | ||
| ENC006054 |  |
0.621 | D0WY9N |  |
0.214 | ||
| ENC005593 |  |
0.571 | D06TNL |  |
0.211 | ||
| ENC006055 |  |
0.515 | D0N1FS |  |
0.211 | ||
| ENC003521 |  |
0.510 | D0G7KJ |  |
0.207 | ||