NPs Basic Information
|
Name |
5-hydroxyramulosin
|
| Molecular Formula | C10H14O4 | |
| IUPAC Name* |
5,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
|
|
| SMILES |
CC1CC2C(=C(O)CCC2O)C(=O)O1
|
|
| InChI |
InChI=1S/C10H14O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h5-7,11-12H,2-4H2,1H3/t5-,6-,7-/m1/s1
|
|
| InChIKey |
JWWNTVZAXCYTJC-FSDSQADBSA-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: | 198.22 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.576 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.528 | MDCK Permeability: | 0.00012866 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.791 | Plasma Protein Binding (PPB): | 20.65% |
| Volume Distribution (VD): | 1.161 | Fu: | 80.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.135 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.395 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.513 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.408 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.266 |
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ADMET: Excretion
| Clearance (CL): | 10.832 | Half-life (T1/2): | 0.809 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.288 |
| Drug-inuced Liver Injury (DILI): | 0.407 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.388 | Maximum Recommended Daily Dose: | 0.336 |
| Skin Sensitization: | 0.045 | Carcinogencity: | 0.147 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.178 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC004882 |  |
0.625 | D0Z1FX |  |
0.244 | ||
| ENC003402 |  |
0.520 | D04CSZ |  |
0.241 | ||
| ENC004916 |  |
0.444 | D0A2AJ |  |
0.239 | ||
| ENC002040 |  |
0.370 | D0CL9S |  |
0.235 | ||
| ENC002701 |  |
0.352 | D04JHN |  |
0.225 | ||
| ENC004214 |  |
0.338 | D0G6AB |  |
0.220 | ||
| ENC005006 |  |
0.338 | D0R2KF |  |
0.219 | ||
| ENC005373 |  |
0.321 | D04VIS |  |
0.218 | ||
| ENC002592 |  |
0.317 | D08QMX |  |
0.218 | ||
| ENC003158 |  |
0.315 | D00ZFP |  |
0.218 | ||