NPs Basic Information
|
Name |
Sinopestalotiollide D
|
| Molecular Formula | C22H24O7 | |
| IUPAC Name* |
6-hydroxy-2-[(E)-4-hydroxy-3-methoxy-3-methylbut-1-enyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
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|
| SMILES |
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)/C=C/C(C)(CO)OC)OC)C(=O)OC2
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|
| InChI |
InChI=1S/C22H24O7/c1-13-9-15-11-28-21(25)18-17(29-19(15)16(24)10-13)6-5-14(20(18)26-3)7-8-22(2,12-23)27-4/h5-10,23-24H,11-12H2,1-4H3/b8-7+
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|
| InChIKey |
SDYUGOSPMGYUOF-BQYQJAHWSA-N
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|
| Synonyms |
Sinopestalotiollide D; CHEMBL4203098
|
|
| CAS | NA | |
| PubChem CID | 145978683 | |
| ChEMBL ID | CHEMBL4203098 |
*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: | 400.4 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.796 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.05 | Pgp-substrate: | 0.376 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.191 | Plasma Protein Binding (PPB): | 97.02% |
| Volume Distribution (VD): | 0.426 | Fu: | 4.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.95 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.561 | CYP2C19-substrate: | 0.607 |
| CYP2C9-inhibitor: | 0.561 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.623 | CYP2D6-substrate: | 0.576 |
| CYP3A4-inhibitor: | 0.874 | CYP3A4-substrate: | 0.81 |
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ADMET: Excretion
| Clearance (CL): | 10.278 | Half-life (T1/2): | 0.721 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.4 | AMES Toxicity: | 0.739 |
| Rat Oral Acute Toxicity: | 0.623 | Maximum Recommended Daily Dose: | 0.469 |
| Skin Sensitization: | 0.656 | Carcinogencity: | 0.925 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.458 |
| Respiratory Toxicity: | 0.266 |
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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 | ||
| ENC001927 |  |
0.826 | D0L1JW |  |
0.301 | ||
| ENC006147 |  |
0.812 | D06GCK |  |
0.296 | ||
| ENC004018 |  |
0.638 | D04TDQ |  |
0.289 | ||
| ENC004016 |  |
0.621 | D04UTT |  |
0.274 | ||
| ENC001921 |  |
0.621 | D02LZB |  |
0.270 | ||
| ENC000877 |  |
0.621 | D07MGA |  |
0.270 | ||
| ENC004017 |  |
0.604 | D0G4KG |  |
0.267 | ||
| ENC006148 |  |
0.576 | D0F7CS |  |
0.266 | ||
| ENC002740 |  |
0.576 | D0W8WB |  |
0.264 | ||
| ENC002739 |  |
0.576 | D09DHY |  |
0.260 | ||