NPs Basic Information
|
Name |
(3S)-3,4-Dihydro-5,8-dihydroxy-3-hydroxymethyl-1H-2-benzopyran-1-one
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
(3S)-5,8-dihydroxy-3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C1[C@H](OC(=O)C2=C(C=CC(=C21)O)O)CO
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|
| InChI |
InChI=1S/C10H10O5/c11-4-5-3-6-7(12)1-2-8(13)9(6)10(14)15-5/h1-2,5,11-13H,3-4H2/t5-/m0/s1
|
|
| InChIKey |
ZWUDMMSALBLKBH-YFKPBYRVSA-N
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|
| Synonyms |
Botryoisocoumarin A; (3S)-3,4-Dihydro-5,8-dihydroxy-3-hydroxymethyl-1H-2-benzopyran-1-one
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|
| CAS | NA | |
| PubChem CID | 122372566 | |
| 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: | 210.18 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.466 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.074 | MDCK Permeability: | 0.00003670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.893 | 20% Bioavailability (F20%): | 0.898 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.143 | Plasma Protein Binding (PPB): | 72.89% |
| Volume Distribution (VD): | 0.663 | Fu: | 28.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.352 | CYP1A2-substrate: | 0.106 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.751 |
| CYP2D6-inhibitor: | 0.186 | CYP2D6-substrate: | 0.327 |
| CYP3A4-inhibitor: | 0.095 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 14.903 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.18 |
| Drug-inuced Liver Injury (DILI): | 0.645 | AMES Toxicity: | 0.244 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.327 | Carcinogencity: | 0.349 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.281 |
| Respiratory Toxicity: | 0.168 |
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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 | ||
| ENC005939 |  |
0.681 | D07MGA |  |
0.308 | ||
| ENC002310 |  |
0.547 | D07AHW |  |
0.286 | ||
| ENC005023 |  |
0.519 | D07MOX |  |
0.281 | ||
| ENC005535 |  |
0.500 | D08HVR |  |
0.279 | ||
| ENC002309 |  |
0.491 | D0BA6T |  |
0.270 | ||
| ENC005781 |  |
0.475 | D0T7OW |  |
0.268 | ||
| ENC004808 |  |
0.474 | D0V9EN |  |
0.267 | ||
| ENC005940 |  |
0.474 | D04PHC |  |
0.267 | ||
| ENC005995 |  |
0.463 | D0P7JZ |  |
0.258 | ||
| ENC004979 |  |
0.444 | D02NSF |  |
0.256 | ||