NPs Basic Information
|
Name |
(3R,4S)-3,4,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
O=C1CC(O)C(O)c2cccc(O)c21
|
|
| InChI |
InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10+/m1/s1
|
|
| InChIKey |
HPIFRXWPEZBFHJ-SCZZXKLOSA-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: | 194.19 | ALogp: | 0.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.995 | MDCK Permeability: | 0.00000755 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.573 | 20% Bioavailability (F20%): | 0.486 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.74 | Plasma Protein Binding (PPB): | 45.51% |
| Volume Distribution (VD): | 1.207 | Fu: | 59.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.204 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.749 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.319 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.169 |
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ADMET: Excretion
| Clearance (CL): | 8.188 | Half-life (T1/2): | 0.54 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.508 | AMES Toxicity: | 0.43 |
| Rat Oral Acute Toxicity: | 0.682 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.239 | Carcinogencity: | 0.327 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.586 |
| Respiratory Toxicity: | 0.333 |
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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 | ||
| ENC005841 |  |
1.000 | D07MGA |  |
0.286 | ||
| ENC003969 |  |
1.000 | D07HBX |  |
0.275 | ||
| ENC004394 |  |
1.000 | D0S0LZ |  |
0.271 | ||
| ENC005842 |  |
1.000 | D05SHK |  |
0.256 | ||
| ENC003459 |  |
0.667 | D0H6QU |  |
0.250 | ||
| ENC004795 |  |
0.667 | D08NQZ |  |
0.245 | ||
| ENC005240 |  |
0.592 | D0H1AR |  |
0.245 | ||
| ENC002342 |  |
0.529 | D0Z1FX |  |
0.244 | ||
| ENC005713 |  |
0.472 | D04QZD |  |
0.243 | ||
| ENC005721 |  |
0.444 | D01WJL |  |
0.241 | ||