NPs Basic Information
|
Name |
Botryosphaerin F
|
| Molecular Formula | C16H20O5 | |
| IUPAC Name* |
(1S,7S,8S,9S,12S,16R)-8-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
|
|
| SMILES |
C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@H]([C@H]4C2=CC(=O)OC4)O)OC3=O)C
|
|
| InChI |
InChI=1S/C16H20O5/c1-15-4-3-5-16(2)13(15)12(21-14(16)19)11(18)8-7-20-10(17)6-9(8)15/h6,8,11-13,18H,3-5,7H2,1-2H3/t8-,11+,12-,13-,15-,16+/m1/s1
|
|
| InChIKey |
AHMYWLVSCSDIAQ-WDQVFQSZSA-N
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|
| Synonyms |
Botryosphaerin F
|
|
| CAS | NA | |
| PubChem CID | 139588465 | |
| 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: | 1.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.687 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.396 | MDCK Permeability: | 0.00004190 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.045 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.121 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.572 | Plasma Protein Binding (PPB): | 35.44% |
| Volume Distribution (VD): | 0.539 | Fu: | 67.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.476 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.066 |
| CYP3A4-inhibitor: | 0.662 | CYP3A4-substrate: | 0.335 |
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ADMET: Excretion
| Clearance (CL): | 15.91 | Half-life (T1/2): | 0.19 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.558 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.619 | Maximum Recommended Daily Dose: | 0.231 |
| Skin Sensitization: | 0.491 | Carcinogencity: | 0.794 |
| Eye Corrosion: | 0.275 | Eye Irritation: | 0.073 |
| Respiratory Toxicity: | 0.957 |
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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 |  |
0.616 | D0G6AB |  |
0.290 | ||
| ENC002394 |  |
0.520 | D0Z4ZT |  |
0.286 | ||
| ENC001928 |  |
0.520 | D06XMU |  |
0.272 | ||
| ENC005203 |  |
0.520 | D0K0EK |  |
0.272 | ||
| ENC003679 |  |
0.444 | D0G8BV |  |
0.271 | ||
| ENC002056 |  |
0.418 | D0A2AJ |  |
0.271 | ||
| ENC002903 |  |
0.415 | D0I2SD |  |
0.260 | ||
| ENC005256 |  |
0.357 | D04SFH |  |
0.260 | ||
| ENC000924 |  |
0.352 | D0D2VS |  |
0.253 | ||
| ENC002851 |  |
0.345 | D0IX6I |  |
0.252 | ||