NPs Basic Information
|
Name |
(3R,8S)-5,7-dihydroxy-3-(1-hydroxyethyl)phthalide
|
| Molecular Formula | C10H10O5 | |
| IUPAC Name* |
5,7-dihydroxy-3-(1-hydroxyethyl)-3H-2-benzofuran-1-one
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|
| SMILES |
CC(O)C1OC(=O)c2c(O)cc(O)cc21
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|
| InChI |
InChI=1S/C10H10O5/c1-4(11)9-6-2-5(12)3-7(13)8(6)10(14)15-9/h2-4,9,11-13H,1H3/t4-,9-/m0/s1
|
|
| InChIKey |
ZFBXVLSDSVZWMY-IGJIYHIXSA-N
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|
| Synonyms |
NA
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|
| 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: | 210.18 | ALogp: | 0.7 |
| 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: | 0.604 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.216 | MDCK Permeability: | 0.00000646 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.256 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.068 |
| 30% Bioavailability (F30%): | 0.882 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 89.96% |
| Volume Distribution (VD): | 0.845 | Fu: | 16.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.568 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.705 |
| CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.225 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.068 |
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ADMET: Excretion
| Clearance (CL): | 11.35 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.201 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.17 |
| Rat Oral Acute Toxicity: | 0.176 | Maximum Recommended Daily Dose: | 0.123 |
| Skin Sensitization: | 0.605 | Carcinogencity: | 0.092 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.479 |
| Respiratory Toxicity: | 0.624 |
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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 | ||
 |
D07MGA |  |
0.347 | ||||
|
D07AHW |  |
0.340 | ||||
|
D02UFG |  |
0.290 | ||||
|
D07EXH |  |
0.280 | ||||
|
D04AIT |  |
0.273 | ||||
|
D0K8KX |  |
0.266 | ||||
|
D0M8RC |  |
0.262 | ||||
|
D04PHC |  |
0.250 | ||||
|
D0I8FI |  |
0.250 | ||||
|
D04XEG |  |
0.247 | ||||