NPs Basic Information
|
Name |
alternotoxin I
|
| Molecular Formula | C20H16O6 | |
| IUPAC Name* |
1,4,9,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
|
|
| SMILES |
O=C1CC(O)C2c3c(ccc(O)c31)-c1ccc(O)c3c1C2(O)CCC3=O
|
|
| InChI |
InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1
|
|
| InChIKey |
GJIALGLHOBXNAT-KPOBHBOGSA-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: | 352.34 | ALogp: | 2.0 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.44 | MDCK Permeability: | 0.00000916 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.842 | 20% Bioavailability (F20%): | 0.918 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.058 | Plasma Protein Binding (PPB): | 87.26% |
| Volume Distribution (VD): | 1.178 | Fu: | 11.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.347 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.119 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.419 | CYP2C9-substrate: | 0.705 |
| CYP2D6-inhibitor: | 0.425 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.449 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 5.773 | Half-life (T1/2): | 0.076 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.139 |
| Drug-inuced Liver Injury (DILI): | 0.866 | AMES Toxicity: | 0.841 |
| Rat Oral Acute Toxicity: | 0.585 | Maximum Recommended Daily Dose: | 0.341 |
| Skin Sensitization: | 0.667 | Carcinogencity: | 0.489 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.154 |
| Respiratory Toxicity: | 0.232 |
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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 | ||
| ENC005387 |  |
1.000 | D0H6QU |  |
0.303 | ||
| ENC002807 |  |
1.000 | D01XDL |  |
0.298 | ||
| ENC004092 |  |
0.393 | D0R9WP |  |
0.289 | ||
| ENC004973 |  |
0.389 | D0R3JB |  |
0.286 | ||
| ENC002815 |  |
0.351 | D08LTU |  |
0.282 | ||
| ENC002566 |  |
0.338 | D07MGA |  |
0.279 | ||
| ENC004972 |  |
0.328 | D0H1AR |  |
0.279 | ||
| ENC002046 |  |
0.314 | D07JHH |  |
0.274 | ||
| ENC002803 |  |
0.300 | D0R6RC |  |
0.274 | ||
| ENC004961 |  |
0.281 | D01XWG |  |
0.268 | ||