NPs Basic Information
|
Name |
Botryosulfuranol A
|
| Molecular Formula | C21H22N2O6S2 | |
| IUPAC Name* |
NA
|
|
| SMILES |
CN1C(=O)[C@@]2([C@@H]([C@@]3(CCC=CC3=O)ON2C(=O)[C@@]14[C@H](C5=CC=CC=C5O4)SC)O)SC
|
|
| InChI |
InChI=1S/C21H22N2O6S2/c1-22-18(27)21(31-3)16(25)19(11-7-6-10-14(19)24)29-23(21)17(26)20(22)15(30-2)12-8-4-5-9-13(12)28-20/h4-6,8-10,15-16,25H,7,11H2,1-3H3/t15-,16+,19-,20-,21+/m0/s1
|
|
| InChIKey |
FWQZEHMYXPCCOA-CEDHKZHLSA-N
|
|
| Synonyms |
Botryosulfuranol A; CHEMBL4758185
|
|
| CAS | NA | |
| PubChem CID | 146682373 | |
| ChEMBL ID | CHEMBL4758185 |
*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: | 462.5 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 147.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 31 | QED Weighted: | 0.713 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.151 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.806 | Pgp-substrate: | 0.49 |
| Human Intestinal Absorption (HIA): | 0.775 | 20% Bioavailability (F20%): | 0.078 |
| 30% Bioavailability (F30%): | 0.592 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.797 | Plasma Protein Binding (PPB): | 79.79% |
| Volume Distribution (VD): | 1.166 | Fu: | 16.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.929 |
| CYP2C19-inhibitor: | 0.122 | CYP2C19-substrate: | 0.911 |
| CYP2C9-inhibitor: | 0.383 | CYP2C9-substrate: | 0.117 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.295 | CYP3A4-substrate: | 0.943 |
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ADMET: Excretion
| Clearance (CL): | 6.51 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.243 |
| Drug-inuced Liver Injury (DILI): | 0.97 | AMES Toxicity: | 0.818 |
| Rat Oral Acute Toxicity: | 0.995 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.895 | Carcinogencity: | 0.903 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.335 |
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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 | ||
| ENC004040 |  |
0.755 | D00JRA |  |
0.252 | ||
| ENC004041 |  |
0.663 | D08UMH |  |
0.250 | ||
| ENC003549 |  |
0.421 | D08EOD |  |
0.245 | ||
| ENC003595 |  |
0.385 | D0E3WQ |  |
0.242 | ||
| ENC003539 |  |
0.373 | D05MQK |  |
0.232 | ||
| ENC003546 |  |
0.373 | D08CCE |  |
0.227 | ||
| ENC003438 |  |
0.322 | D07RGW |  |
0.226 | ||
| ENC003035 |  |
0.308 | D06BYV |  |
0.225 | ||
| ENC004277 |  |
0.297 | D0W7RJ |  |
0.223 | ||
| ENC003439 |  |
0.290 | D09NNH |  |
0.223 | ||