NPs Basic Information
|
Name |
Botryosphaerin G
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione
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|
| SMILES |
C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5([C@@H]2CC(=O)OC5)O4)OC3=O)C
|
|
| InChI |
InChI=1S/C16H20O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,14-,15+,16+/m1/s1
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| InChIKey |
HRFQLQHRQHOYSK-CWMDQABVSA-N
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|
| Synonyms |
Botryosphaerin G
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|
| CAS | NA | |
| PubChem CID | 139586074 | |
| ChEMBL ID | NA |
*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: | 292.33 | ALogp: | 1.6 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 21 | QED Weighted: | 0.504 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.36 | MDCK Permeability: | 0.00002910 |
| Pgp-inhibitor: | 0.914 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.731 |
| 30% Bioavailability (F30%): | 0.789 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.388 | Plasma Protein Binding (PPB): | 32.92% |
| Volume Distribution (VD): | 0.675 | Fu: | 61.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.859 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.771 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.043 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.739 | CYP3A4-substrate: | 0.459 |
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ADMET: Excretion
| Clearance (CL): | 11.886 | Half-life (T1/2): | 0.587 |
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ADMET: Toxicity
| hERG Blockers: | 0.295 | Human Hepatotoxicity (H-HT): | 0.884 |
| Drug-inuced Liver Injury (DILI): | 0.43 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.715 | Maximum Recommended Daily Dose: | 0.57 |
| Skin Sensitization: | 0.294 | Carcinogencity: | 0.152 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.034 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC003323 |  |
0.451 | D0U3GL |  |
0.319 | ||
| ENC003795 |  |
0.444 | D0Q4SD |  |
0.254 | ||
| ENC005256 |  |
0.420 | D0EP0C |  |
0.250 | ||
| ENC002056 |  |
0.398 | D0Z4ZT |  |
0.248 | ||
| ENC005203 |  |
0.386 | D0G6AB |  |
0.247 | ||
| ENC002394 |  |
0.386 | D0F1UL |  |
0.242 | ||
| ENC001928 |  |
0.386 | D0G8BV |  |
0.242 | ||
| ENC001452 |  |
0.350 | D07BSQ |  |
0.242 | ||
| ENC003257 |  |
0.343 | D0K0EK |  |
0.242 | ||
| ENC002438 |  |
0.341 | D06XMU |  |
0.242 | ||