NPs Basic Information
|
Name |
Diaportholide B
|
| Molecular Formula | C10H12O5 | |
| IUPAC Name* |
6-hydroxy-6-(1-hydroxyethyl)-4a,8a-dihydropyrano[3,2-b]pyran-2-one
|
|
| SMILES |
CC(O)C1(O)C=CC2OC(=O)C=CC2O1
|
|
| InChI |
InChI=1S/C10H12O5/c1-6(11)10(13)5-4-7-8(15-10)2-3-9(12)14-7/h2-8,11,13H,1H3/t6-,7-,8-,10-/m0/s1
|
|
| InChIKey |
KMVOXDLOYYCTKM-GHCJXIJMSA-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: | 212.2 | ALogp: | -0.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.47 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.019 | MDCK Permeability: | 0.00003500 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.587 | 20% Bioavailability (F20%): | 0.13 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.995 | Plasma Protein Binding (PPB): | 18.06% |
| Volume Distribution (VD): | 1.418 | Fu: | 75.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.153 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.458 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.22 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.275 |
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ADMET: Excretion
| Clearance (CL): | 2.608 | Half-life (T1/2): | 0.785 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.074 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.379 | Maximum Recommended Daily Dose: | 0.387 |
| Skin Sensitization: | 0.165 | Carcinogencity: | 0.111 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.387 |
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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 | ||
| ENC001433 |  |
0.339 | D0Z8EX |  |
0.181 | ||
| ENC005531 |  |
0.328 | D02FEM |  |
0.179 | ||
| ENC002189 |  |
0.328 | D04EYC |  |
0.177 | ||
| ENC003105 |  |
0.314 | D0WE3O |  |
0.174 | ||
| ENC002650 |  |
0.311 | D0K7LU |  |
0.169 | ||
| ENC005194 |  |
0.300 | D07AHW |  |
0.161 | ||
| ENC002454 |  |
0.295 | D0R9VR |  |
0.161 | ||
| ENC005124 |  |
0.291 | D02JNM |  |
0.160 | ||
| ENC001883 |  |
0.291 | D0G6AB |  |
0.157 | ||
| ENC003462 |  |
0.290 | D02NSF |  |
0.157 | ||