NPs Basic Information
|
Name |
pestalotiopisorin B
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
4,8-dihydroxy-3,4,7-trimethyl-3H-isochromen-1-one
|
|
| SMILES |
Cc1ccc2c(c1O)C(=O)OC(C)C2(C)O
|
|
| InChI |
InChI=1S/C12H14O4/c1-6-4-5-8-9(10(6)13)11(14)16-7(2)12(8,3)15/h4-5,7,13,15H,1-3H3/t7-,12-/m0/s1
|
|
| InChIKey |
JMJCAJZIKGWLPF-MADCSZMMSA-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: | 222.24 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.659 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.611 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.035 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.818 | Plasma Protein Binding (PPB): | 82.70% |
| Volume Distribution (VD): | 0.765 | Fu: | 16.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.811 | CYP1A2-substrate: | 0.712 |
| CYP2C19-inhibitor: | 0.224 | CYP2C19-substrate: | 0.634 |
| CYP2C9-inhibitor: | 0.126 | CYP2C9-substrate: | 0.716 |
| CYP2D6-inhibitor: | 0.214 | CYP2D6-substrate: | 0.385 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.302 |
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ADMET: Excretion
| Clearance (CL): | 8.712 | Half-life (T1/2): | 0.442 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.465 | AMES Toxicity: | 0.077 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.172 | Carcinogencity: | 0.437 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.655 |
| Respiratory Toxicity: | 0.099 |
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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 | ||
| ENC005463 |  |
0.500 | D0N0OU |  |
0.259 | ||
| ENC005567 |  |
0.464 | D08NQZ |  |
0.248 | ||
| ENC004881 |  |
0.464 | D0K7LU |  |
0.247 | ||
| ENC004880 |  |
0.464 | D06XWB |  |
0.243 | ||
| ENC003225 |  |
0.464 | D0J2NK |  |
0.243 | ||
| ENC005568 |  |
0.464 | D02NSF |  |
0.238 | ||
| ENC002309 |  |
0.455 | D07MGA |  |
0.226 | ||
| ENC004363 |  |
0.424 | D06GIP |  |
0.224 | ||
| ENC004210 |  |
0.415 | D0R6RC |  |
0.219 | ||
| ENC001305 |  |
0.407 | D03SKD |  |
0.216 | ||