NPs Basic Information
|
Name |
Bipolarisenol
|
| Molecular Formula | C16H14O6 | |
| IUPAC Name* |
(2R,4S)-2,4-dihydroxy-7-[2-(3-hydroxyphenyl)ethenyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
|
|
| SMILES |
C1[C@@H](C2=C(C=C(OC2=O)C=CC3=CC(=CC=C3)O)O[C@H]1O)O
|
|
| InChI |
InChI=1S/C16H14O6/c17-10-3-1-2-9(6-10)4-5-11-7-13-15(16(20)21-11)12(18)8-14(19)22-13/h1-7,12,14,17-19H,8H2/t12-,14+/m0/s1
|
|
| InChIKey |
FUNLYCYTCODKLE-GXTWGEPZSA-N
|
|
| Synonyms |
Bipolarisenol
|
|
| CAS | NA | |
| PubChem CID | 139585602 | |
| 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: | 302.28 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.786 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.446 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.834 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.229 | Plasma Protein Binding (PPB): | 94.11% |
| Volume Distribution (VD): | 1.021 | Fu: | 6.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.545 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.111 |
| CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.873 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.204 |
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ADMET: Excretion
| Clearance (CL): | 11.945 | Half-life (T1/2): | 0.824 |
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ADMET: Toxicity
| hERG Blockers: | 0.351 | Human Hepatotoxicity (H-HT): | 0.876 |
| Drug-inuced Liver Injury (DILI): | 0.877 | AMES Toxicity: | 0.399 |
| Rat Oral Acute Toxicity: | 0.652 | Maximum Recommended Daily Dose: | 0.99 |
| Skin Sensitization: | 0.816 | Carcinogencity: | 0.915 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.074 |
| Respiratory Toxicity: | 0.803 |
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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 | ||
| ENC004982 |  |
0.452 | D07MGA |  |
0.281 | ||
| ENC002823 |  |
0.386 | D04AIT |  |
0.250 | ||
| ENC003688 |  |
0.337 | D0L1WV |  |
0.247 | ||
| ENC004404 |  |
0.325 | D0K8KX |  |
0.245 | ||
| ENC004795 |  |
0.324 | D0V9EN |  |
0.244 | ||
| ENC003459 |  |
0.324 | D06TJJ |  |
0.241 | ||
| ENC001624 |  |
0.322 | D0KN2M |  |
0.235 | ||
| ENC001753 |  |
0.317 | D08PCE |  |
0.227 | ||
| ENC001083 |  |
0.316 | D08QJS |  |
0.225 | ||
| ENC001097 |  |
0.310 | D06PEB |  |
0.222 | ||