NPs Basic Information
|
Name |
Hydroxybostrycin
|
| Molecular Formula | C16H16O9 | |
| IUPAC Name* |
(5S,6R,7S,8R)-5,6,7,8,9,10-hexahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
|
|
| SMILES |
C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C=C(C3=O)OC)O)O)O)O
|
|
| InChI |
InChI=1S/C16H16O9/c1-16(24)14(22)9-8(13(21)15(16)23)11(19)6-4(17)3-5(25-2)10(18)7(6)12(9)20/h3,13-15,19-24H,1-2H3/t13-,14+,15+,16-/m0/s1
|
|
| InChIKey |
ORGRJEUOBWTYIP-JJXSEGSLSA-N
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|
| Synonyms |
Hydroxybostrycin
|
|
| CAS | NA | |
| PubChem CID | 139587251 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 352.29 | ALogp: | -1.0 |
| HBD: | 6 | HBA: | 9 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 165.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.371 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.322 | MDCK Permeability: | 0.00000395 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.459 |
| Human Intestinal Absorption (HIA): | 0.921 | 20% Bioavailability (F20%): | 0.133 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 92.11% |
| Volume Distribution (VD): | 1.108 | Fu: | 12.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.145 | CYP1A2-substrate: | 0.189 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.348 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.028 |
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ADMET: Excretion
| Clearance (CL): | 2.135 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.939 | AMES Toxicity: | 0.641 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.793 | Carcinogencity: | 0.01 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.196 |
| Respiratory Toxicity: | 0.062 |
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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 | ||
| ENC002036 |  |
0.595 | D0C9XJ |  |
0.305 | ||
| ENC000709 |  |
0.512 | D07VLY |  |
0.305 | ||
| ENC002308 |  |
0.512 | D01XWG |  |
0.302 | ||
| ENC005342 |  |
0.481 | D01XDL |  |
0.294 | ||
| ENC000783 |  |
0.471 | D0R9WP |  |
0.274 | ||
| ENC005119 |  |
0.470 | D0J2NK |  |
0.269 | ||
| ENC000334 |  |
0.463 | D0T5XN |  |
0.263 | ||
| ENC006088 |  |
0.463 | D07JHH |  |
0.258 | ||
| ENC006087 |  |
0.460 | D0S0LZ |  |
0.252 | ||
| ENC005095 |  |
0.460 | D0H1AR |  |
0.252 | ||