NPs Basic Information
|
Name |
stemphyrtiol
|
| Molecular Formula | C20H16O7 | |
| IUPAC Name* |
1,4,9,12,12b-pentahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
|
|
| SMILES |
O=C1CC(O)C2c3c(ccc(O)c31)-c1ccc(O)c3c1C2(O)C(O)CC3=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
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 368.34 | ALogp: | 0.9 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 135.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.474 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.079 | MDCK Permeability: | 0.00000443 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.936 | 20% Bioavailability (F20%): | 0.98 |
| 30% Bioavailability (F30%): | 0.998 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.051 | Plasma Protein Binding (PPB): | 88.55% |
| Volume Distribution (VD): | 1.131 | Fu: | 12.39% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.09 | CYP1A2-substrate: | 0.082 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.598 |
| CYP2D6-inhibitor: | 0.145 | CYP2D6-substrate: | 0.183 |
| CYP3A4-inhibitor: | 0.35 | CYP3A4-substrate: | 0.144 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.156 | Half-life (T1/2): | 0.057 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.082 |
| Drug-inuced Liver Injury (DILI): | 0.897 | AMES Toxicity: | 0.685 |
| Rat Oral Acute Toxicity: | 0.562 | Maximum Recommended Daily Dose: | 0.82 |
| Skin Sensitization: | 0.49 | Carcinogencity: | 0.198 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.094 |
| Respiratory Toxicity: | 0.287 |
——————————————————————————————————————————
*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 | ||
 |
D0R9WP |  |
0.306 | ||||
|
D0H1AR |  |
0.295 | ||||
|
D01XDL |  |
0.293 | ||||
|
D0R6RC |  |
0.290 | ||||
|
D07JHH |  |
0.290 | ||||
|
D08LTU |  |
0.288 | ||||
|
D0R3JB |  |
0.281 | ||||
|
D0J2NK |  |
0.280 | ||||
|
D02GAC |  |
0.277 | ||||
|
D0S0LZ |  |
0.274 | ||||