NPs Basic Information
|
Name |
(12S)-12-hydroxymonocerin
|
| Molecular Formula | C16H20O7 | |
| IUPAC Name* |
(2S,3aR,9bR)-6-hydroxy-2-[(2S)-2-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
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|
| SMILES |
C[C@@H](C[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC)O
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|
| InChI |
InChI=1S/C16H20O7/c1-7(17)4-8-5-11-14(22-8)9-6-10(20-2)15(21-3)13(18)12(9)16(19)23-11/h6-8,11,14,17-18H,4-5H2,1-3H3/t7-,8-,11+,14+/m0/s1
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| InChIKey |
OAWLQCWPKLOBPA-ZFIUTFFNSA-N
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|
| Synonyms |
(12S)-12-hydroxymonocerin; 12?beta?hydroxymonocerin; CHEMBL443677
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|
| CAS | NA | |
| PubChem CID | 24896699 | |
| ChEMBL ID | CHEMBL443677 |
*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: | 324.32 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.819 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.036 | MDCK Permeability: | 0.00003830 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.061 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.817 | Plasma Protein Binding (PPB): | 62.22% |
| Volume Distribution (VD): | 0.754 | Fu: | 19.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.098 | CYP1A2-substrate: | 0.706 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.742 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.33 |
| CYP3A4-inhibitor: | 0.214 | CYP3A4-substrate: | 0.341 |
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ADMET: Excretion
| Clearance (CL): | 8.717 | Half-life (T1/2): | 0.621 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.7 |
| Drug-inuced Liver Injury (DILI): | 0.598 | AMES Toxicity: | 0.266 |
| Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.301 | Carcinogencity: | 0.855 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.094 |
| Respiratory Toxicity: | 0.832 |
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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 | ||
| ENC005388 |  |
1.000 | D0L1JW |  |
0.312 | ||
| ENC003801 |  |
0.771 | D04TDQ |  |
0.298 | ||
| ENC003612 |  |
0.771 | D09PJX |  |
0.296 | ||
| ENC002527 |  |
0.750 | D0D4HN |  |
0.276 | ||
| ENC003791 |  |
0.750 | D0F7CS |  |
0.272 | ||
| ENC003705 |  |
0.750 | D06GCK |  |
0.269 | ||
| ENC003205 |  |
0.613 | D02LZB |  |
0.255 | ||
| ENC005556 |  |
0.563 | D0G4KG |  |
0.247 | ||
| ENC005907 |  |
0.461 | D09DHY |  |
0.243 | ||
| ENC004992 |  |
0.423 | D0C1SF |  |
0.243 | ||