NPs Basic Information
|
Name |
Annulohpoxylotol B
|
| Molecular Formula | C16H26O4 | |
| IUPAC Name* |
4-methoxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-ol
|
|
| SMILES |
COC12OCC(C)C1CC1(C)C(C)CCC(O)C13OC23
|
|
| InChI |
InChI=1S/C16H26O4/c1-9-8-19-16(18-4)11(9)7-14(3)10(2)5-6-12(17)15(14)13(16)20-15/h9-13,17H,5-8H2,1-4H3/t9-,10+,11-,12+,13-,14-,15+,16+/m1/s1
|
|
| InChIKey |
ABFYDVOKTQVOEU-LMBVDLPISA-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: | 282.38 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 51.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.751 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.825 | MDCK Permeability: | 0.00004810 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.267 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.564 | Plasma Protein Binding (PPB): | 80.98% |
| Volume Distribution (VD): | 1.961 | Fu: | 11.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.781 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.914 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.054 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.83 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.394 |
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ADMET: Excretion
| Clearance (CL): | 12.928 | Half-life (T1/2): | 0.112 |
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ADMET: Toxicity
| hERG Blockers: | 0.106 | Human Hepatotoxicity (H-HT): | 0.44 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.321 |
| Rat Oral Acute Toxicity: | 0.797 | Maximum Recommended Daily Dose: | 0.547 |
| Skin Sensitization: | 0.821 | Carcinogencity: | 0.54 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.947 |
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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 | ||
| ENC005945 |  |
0.726 | D0N6FH |  |
0.306 | ||
| ENC001172 |  |
0.342 | D0Y5ZA |  |
0.286 | ||
| ENC003103 |  |
0.324 | D0S3WH |  |
0.276 | ||
| ENC001198 |  |
0.320 | D03XOC |  |
0.258 | ||
| ENC003477 |  |
0.307 | D0D4JO |  |
0.250 | ||
| ENC002356 |  |
0.301 | D0D2TN |  |
0.243 | ||
| ENC004784 |  |
0.298 | D02JNM |  |
0.234 | ||
| ENC003074 |  |
0.289 | D0P0HT |  |
0.233 | ||
| ENC001893 |  |
0.289 | D0CZ1Q |  |
0.231 | ||
| ENC002222 |  |
0.289 | D06IIB |  |
0.230 | ||