NPs Basic Information
|
Name |
1,4,7β-trihydroxy-8-(spirodioxy-1′,8′-naphthyl)-7,8-dihydronaphthalene
|
| Molecular Formula | C20H14O5 | |
| IUPAC Name* |
spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-6H-naphthalene]-1',4',6'-triol
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|
| SMILES |
Oc1ccc(O)c2c1C=CC(O)C21Oc2cccc3cccc(c23)O1
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|
| InChI |
InChI=1S/C20H14O5/c21-13-8-9-14(22)19-12(13)7-10-17(23)20(19)24-15-5-1-3-11-4-2-6-16(25-20)18(11)15/h1-10,17,21-23H/t17-/m1/s1
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|
| InChIKey |
QXONVTMVYZPQIX-QGZVFWFLSA-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: | 334.33 | ALogp: | 3.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.02 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.149 |
| 30% Bioavailability (F30%): | 0.216 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.124 | Plasma Protein Binding (PPB): | 99.01% |
| Volume Distribution (VD): | 0.585 | Fu: | 1.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.67 | CYP1A2-substrate: | 0.126 |
| CYP2C19-inhibitor: | 0.265 | CYP2C19-substrate: | 0.09 |
| CYP2C9-inhibitor: | 0.791 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.89 | CYP2D6-substrate: | 0.178 |
| CYP3A4-inhibitor: | 0.799 | CYP3A4-substrate: | 0.309 |
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ADMET: Excretion
| Clearance (CL): | 4.897 | Half-life (T1/2): | 0.815 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.73 |
| Drug-inuced Liver Injury (DILI): | 0.892 | AMES Toxicity: | 0.962 |
| Rat Oral Acute Toxicity: | 0.957 | Maximum Recommended Daily Dose: | 0.902 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.944 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.762 |
| Respiratory Toxicity: | 0.874 |
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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 | ||
 |
D06TJJ |  |
0.333 | ||||
|
D0Q5UQ |  |
0.277 | ||||
|
D0AZ8C |  |
0.250 | ||||
|
D04AIT |  |
0.250 | ||||
|
D02NTO |  |
0.250 | ||||
|
D04VKS |  |
0.250 | ||||
|
D02FCQ |  |
0.248 | ||||
|
D08CCE |  |
0.245 | ||||
|
D02TJS |  |
0.243 | ||||
|
D0J7RK |  |
0.241 | ||||