NPs Basic Information
|
Name |
4,10-dihydroxy-gamahorin
|
| Molecular Formula | C12H14O6 | |
| IUPAC Name* |
4,8-dihydroxy-4,7-bis(hydroxymethyl)-3-methyl-3H-isochromen-1-one
|
|
| SMILES |
CC1OC(=O)c2c(ccc(CO)c2O)C1(O)CO
|
|
| InChI |
InChI=1S/C12H14O6/c1-6-12(17,5-14)8-3-2-7(4-13)10(15)9(8)11(16)18-6/h2-3,6,13-15,17H,4-5H2,1H3/t6-,12+/m0/s1
|
|
| InChIKey |
XUTNWHPVEPOQDD-PWCHPLFNSA-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: | 254.24 | ALogp: | -0.4 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.556 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.224 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.06 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.583 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.859 | Plasma Protein Binding (PPB): | 41.15% |
| Volume Distribution (VD): | 0.922 | Fu: | 59.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.217 | CYP1A2-substrate: | 0.196 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.154 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.242 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.234 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.233 |
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ADMET: Excretion
| Clearance (CL): | 4.228 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.069 |
| Drug-inuced Liver Injury (DILI): | 0.604 | AMES Toxicity: | 0.287 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.102 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.047 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC006091 |  |
0.500 | D07MUN |  |
0.286 | ||
| ENC002310 |  |
0.459 | D0YH0N |  |
0.284 | ||
| ENC004364 |  |
0.379 | D07AHW |  |
0.254 | ||
| ENC005535 |  |
0.354 | D02ZJI |  |
0.240 | ||
| ENC003320 |  |
0.348 | D0K5CB |  |
0.240 | ||
| ENC005995 |  |
0.344 | D06BQU |  |
0.226 | ||
| ENC005939 |  |
0.344 | D07MGA |  |
0.225 | ||
| ENC003562 |  |
0.338 | D02NSF |  |
0.222 | ||
| ENC005567 |  |
0.333 | D0X3FX |  |
0.208 | ||
| ENC003225 |  |
0.333 | D03YVO |  |
0.208 | ||