Bipolarin A
| Internal ID | 15749686-881d-4692-a55b-ec4df610cc02 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1'R,2S,3S,3'R,5R,7'E,11'R)-8'-(hydroxymethyl)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,7-diene]-6',9'-dione |
| SMILES (Canonical) | CC1CC(OC12CCC3(C2CC(=O)C(=C4C(C3)C(=CC4=O)C)CO)C)C=C(C)CO |
| SMILES (Isomeric) | C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2CC(=O)/C(=C/4\[C@H](C3)C(=CC4=O)C)/CO)C)/C=C(\C)/CO |
| InChI | InChI=1S/C25H34O5/c1-14(12-26)7-17-9-16(3)25(30-17)6-5-24(4)11-18-15(2)8-21(29)23(18)19(13-27)20(28)10-22(24)25/h7-8,16-18,22,26-27H,5-6,9-13H2,1-4H3/b14-7+,23-19+/t16-,17-,18+,22+,24+,25-/m0/s1 |
| InChI Key | HIFNPSVUTKZGLU-NRGIPFJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | + | 0.5077 | 50.77% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7432 | 74.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5851 | 58.51% |
| BSEP inhibitior | + | 0.5907 | 59.07% |
| P-glycoprotein inhibitior | - | 0.4774 | 47.74% |
| P-glycoprotein substrate | - | 0.5148 | 51.48% |
| CYP3A4 substrate | + | 0.6721 | 67.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.6688 | 66.88% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.9027 | 90.27% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.6385 | 63.85% |
| CYP2C8 inhibition | - | 0.5800 | 58.00% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4254 | 42.54% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | + | 0.5248 | 52.48% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3669 | 36.69% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5142 | 51.42% |
| skin sensitisation | - | 0.8898 | 88.98% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5686 | 56.86% |
| Acute Oral Toxicity (c) | III | 0.6327 | 63.27% |
| Estrogen receptor binding | + | 0.8422 | 84.22% |
| Androgen receptor binding | + | 0.6551 | 65.51% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.8603 | 86.03% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.5973 | 59.73% |
| Honey bee toxicity | - | 0.7418 | 74.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9322 | 93.22% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.50% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.89% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.88% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.00% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.72% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146683599 |
| LOTUS | LTS0260956 |
| wikiData | Q105028825 |