NPs Basic Information
|
Name |
6-Epi-stemphytriol
|
| Molecular Formula | C20H16O7 | |
| IUPAC Name* |
(1S,12R,12aR,12bS)-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-/m1/s1
|
|
| InChIKey |
UDIDBNJPZHIJMU-BBNYVJOESA-N
|
|
| Synonyms |
6-epi-stemphytriol
|
|
| CAS | NA | |
| PubChem CID | 139585236 | |
| 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: | -6.145 | MDCK Permeability: | 0.00000437 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.933 |
| Human Intestinal Absorption (HIA): | 0.668 | 20% Bioavailability (F20%): | 0.897 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.112 | Plasma Protein Binding (PPB): | 88.41% |
| Volume Distribution (VD): | 1.183 | Fu: | 10.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.172 | CYP1A2-substrate: | 0.08 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.304 | CYP2C9-substrate: | 0.654 |
| CYP2D6-inhibitor: | 0.226 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.475 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 5.255 | Half-life (T1/2): | 0.084 |
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ADMET: Toxicity
| hERG Blockers: | 0.074 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.835 | AMES Toxicity: | 0.808 |
| Rat Oral Acute Toxicity: | 0.255 | Maximum Recommended Daily Dose: | 0.795 |
| Skin Sensitization: | 0.193 | Carcinogencity: | 0.652 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.042 |
| Respiratory Toxicity: | 0.442 |
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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 | ||
| ENC003252 |  |
1.000 | D0R9WP |  |
0.306 | ||
| ENC005311 |  |
1.000 | D0H1AR |  |
0.295 | ||
| ENC002281 |  |
0.738 | D01XDL |  |
0.293 | ||
| ENC000835 |  |
0.738 | D0R6RC |  |
0.290 | ||
| ENC005389 |  |
0.738 | D07JHH |  |
0.290 | ||
| ENC000881 |  |
0.678 | D08LTU |  |
0.288 | ||
| ENC000841 |  |
0.581 | D0R3JB |  |
0.281 | ||
| ENC000987 |  |
0.570 | D0J2NK |  |
0.280 | ||
| ENC005474 |  |
0.570 | D02GAC |  |
0.277 | ||
| ENC003841 |  |
0.515 | D0S0LZ |  |
0.274 | ||