NPs Basic Information
|
Name |
diaporthsin H
|
| Molecular Formula | C9H14O6 | |
| IUPAC Name* |
2,4,7,9-tetrahydroxy-3,4,7,8,9-hexahydrooxecin-10-one
|
|
| SMILES |
O=C1OC(O)CC(O)C=CC(O)CC1O
|
|
| InChI |
InChI=1S/C9H14O6/c10-5-1-2-6(11)4-8(13)15-9(14)7(12)3-5/h1-2,5-8,10-13H,3-4H2/b2-1+/t5-,6+,7-,8+/m1/s1
|
|
| InChIKey |
FAODVZQRHYJWAX-IYSORWCRSA-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: | 218.2 | ALogp: | -1.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.302 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.388 | MDCK Permeability: | 0.00101920 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.964 |
| Human Intestinal Absorption (HIA): | 0.272 | 20% Bioavailability (F20%): | 0.785 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.486 | Plasma Protein Binding (PPB): | 9.22% |
| Volume Distribution (VD): | 1.161 | Fu: | 82.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.323 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.389 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.152 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.028 |
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ADMET: Excretion
| Clearance (CL): | 1.989 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.242 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.228 |
| Skin Sensitization: | 0.151 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.193 |
| Respiratory Toxicity: | 0.101 |
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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 | ||
| ENC001221 |  |
0.380 | D0Z4EI |  |
0.278 | ||
| ENC001433 |  |
0.368 | D07HZY |  |
0.269 | ||
| ENC005833 |  |
0.333 | D0H3KI |  |
0.224 | ||
| ENC002508 |  |
0.328 | D0T3AD |  |
0.221 | ||
| ENC001252 |  |
0.320 | D0Y7DP |  |
0.211 | ||
| ENC002592 |  |
0.310 | D07XSN |  |
0.211 | ||
| ENC005834 |  |
0.304 | D0MU9L |  |
0.211 | ||
| ENC004603 |  |
0.289 | D0H2RI |  |
0.203 | ||
| ENC003825 |  |
0.284 | D07NSU |  |
0.203 | ||
| ENC003827 |  |
0.284 | D05ZYM |  |
0.197 | ||