NPs Basic Information
|
Name |
3,1′-didehydro-3[2″(3′″,3′″-dimethyl-prop-2-enyl)-3″-indolylmethylene]-6-methyl pipera-zine-2,5-dione
|
| Molecular Formula | C22H20O8 | |
| IUPAC Name* |
methyl2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
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|
| SMILES |
CCC1(O)CCc2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
|
|
| InChI |
InChI=1S/C22H20O8/c1-3-22(29)7-6-9-10(17(22)21(28)30-2)8-11-14(18(9)25)20(27)16-13(24)5-4-12(23)15(16)19(11)26/h4-5,8,17,23-25,29H,3,6-7H2,1-2H3
|
|
| InChIKey |
IJRICRPCKTYENC-UHFFFAOYSA-N
|
|
| 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: | 412.39 | ALogp: | 1.9 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 141.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.372 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.249 | MDCK Permeability: | 0.00000682 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.745 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.727 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.003 | Plasma Protein Binding (PPB): | 97.19% |
| Volume Distribution (VD): | 0.864 | Fu: | 8.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.692 | CYP1A2-substrate: | 0.843 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.512 | CYP2C9-substrate: | 0.678 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.188 |
| CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.085 |
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ADMET: Excretion
| Clearance (CL): | 8.105 | Half-life (T1/2): | 0.358 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.185 |
| Drug-inuced Liver Injury (DILI): | 0.895 | AMES Toxicity: | 0.7 |
| Rat Oral Acute Toxicity: | 0.108 | Maximum Recommended Daily Dose: | 0.887 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.184 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.83 |
| Respiratory Toxicity: | 0.16 |
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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 | ||
| ENC000929 |  |
0.763 | D0C9XJ |  |
0.365 | ||
| ENC005542 |  |
0.453 | D07VLY |  |
0.365 | ||
| ENC000336 |  |
0.429 | D01UBX |  |
0.364 | ||
| ENC000335 |  |
0.412 | D01XWG |  |
0.363 | ||
| ENC005279 |  |
0.410 | D01XDL |  |
0.336 | ||
| ENC005543 |  |
0.402 | D0T8EH |  |
0.321 | ||
| ENC002125 |  |
0.400 | D08FPM |  |
0.317 | ||
| ENC003228 |  |
0.400 | D0T5XN |  |
0.316 | ||
| ENC001063 |  |
0.395 | D08LTU |  |
0.313 | ||
| ENC000935 |  |
0.392 | D0R3JB |  |
0.305 | ||