NPs Basic Information
|
Name |
Stemphytriol
|
| Molecular Formula | C20H16O7 | |
| IUPAC Name* |
(1S,12S,12aS,12bR)-1,4,9,12,12b-pentahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
|
|
| SMILES |
C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2([C@H](CC(=O)C5=C(C=C4)O)O)O)O
|
|
| InChI |
InChI=1S/C20H16O7/c21-9-3-1-7-8-2-4-10(22)17-12(24)6-14(26)20(27,18(8)17)19-13(25)5-11(23)16(9)15(7)19/h1-4,13-14,19,21-22,25-27H,5-6H2/t13-,14-,19+,20-/m0/s1
|
|
| InChIKey |
UDIDBNJPZHIJMU-LHHVKLHASA-N
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|
| Synonyms |
Stemphytriol
|
|
| CAS | NA | |
| PubChem CID | 102335569 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 368.3 | ALogp: | 0.5 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 135.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.474 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.031 | MDCK Permeability: | 0.00000487 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.792 |
| Human Intestinal Absorption (HIA): | 0.87 | 20% Bioavailability (F20%): | 0.986 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.155 | Plasma Protein Binding (PPB): | 86.25% |
| Volume Distribution (VD): | 1.166 | Fu: | 12.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.117 | CYP1A2-substrate: | 0.073 |
| CYP2C19-inhibitor: | 0.045 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.196 | CYP2C9-substrate: | 0.556 |
| CYP2D6-inhibitor: | 0.167 | CYP2D6-substrate: | 0.178 |
| CYP3A4-inhibitor: | 0.542 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 4.693 | Half-life (T1/2): | 0.072 |
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ADMET: Toxicity
| hERG Blockers: | 0.144 | Human Hepatotoxicity (H-HT): | 0.094 |
| Drug-inuced Liver Injury (DILI): | 0.815 | AMES Toxicity: | 0.83 |
| Rat Oral Acute Toxicity: | 0.713 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.684 | Carcinogencity: | 0.737 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.108 |
| Respiratory Toxicity: | 0.813 |
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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 | ||
| ENC003652 |  |
1.000 | D0R9WP |  |
0.306 | ||
| ENC005311 |  |
1.000 | D0H1AR |  |
0.295 | ||
| ENC000835 |  |
0.738 | D01XDL |  |
0.293 | ||
| ENC002281 |  |
0.738 | D0R6RC |  |
0.290 | ||
| ENC000881 |  |
0.678 | D07JHH |  |
0.290 | ||
| ENC000841 |  |
0.581 | D08LTU |  |
0.288 | ||
| ENC000987 |  |
0.570 | D0R3JB |  |
0.281 | ||
| ENC000883 |  |
0.515 | D0J2NK |  |
0.280 | ||
| ENC003841 |  |
0.515 | D02GAC |  |
0.277 | ||
| ENC002360 |  |
0.455 | D0S0LZ |  |
0.274 | ||