Bipolarolide B
| Internal ID | 35c5843d-b530-476a-9311-cdf1b474bc3a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3R,4S,8R,11S,12R,14S)-5-(hydroxymethyl)-9-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-1,12-dimethyl-15-oxapentacyclo[9.3.1.03,8.04,14.08,12]pentadeca-5,9-dien-3-ol |
| SMILES (Canonical) | CC(CCC=C(C)CO)C1=CC2C3(C14CC=C(C5C4(CC(C5C3)(O2)C)O)CO)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)CO)C1=C[C@H]2[C@]3([C@@]14CC=C([C@H]5[C@@]4(C[C@]([C@H]5C3)(O2)C)O)CO)C |
| InChI | InChI=1S/C25H36O4/c1-15(12-26)6-5-7-16(2)18-10-20-22(3)11-19-21-17(13-27)8-9-24(18,22)25(21,28)14-23(19,4)29-20/h6,8,10,16,19-21,26-28H,5,7,9,11-14H2,1-4H3/t16-,19-,20-,21+,22-,23+,24+,25+/m0/s1 |
| InChI Key | LHLGFPJZAWXXIN-RGKUMLFLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | + | 0.6015 | 60.15% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9595 | 95.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5669 | 56.69% |
| BSEP inhibitior | + | 0.9225 | 92.25% |
| P-glycoprotein inhibitior | - | 0.6450 | 64.50% |
| P-glycoprotein substrate | + | 0.5702 | 57.02% |
| CYP3A4 substrate | + | 0.6743 | 67.43% |
| CYP2C9 substrate | - | 0.5808 | 58.08% |
| CYP2D6 substrate | - | 0.7646 | 76.46% |
| CYP3A4 inhibition | - | 0.8308 | 83.08% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.8473 | 84.73% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | + | 0.5141 | 51.41% |
| CYP inhibitory promiscuity | - | 0.9079 | 90.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9695 | 96.95% |
| Skin irritation | - | 0.6661 | 66.61% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7549 | 75.49% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.4378 | 43.78% |
| Estrogen receptor binding | + | 0.8437 | 84.37% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.7427 | 74.27% |
| Glucocorticoid receptor binding | + | 0.8503 | 85.03% |
| Aromatase binding | + | 0.8017 | 80.17% |
| PPAR gamma | + | 0.5215 | 52.15% |
| Honey bee toxicity | - | 0.7778 | 77.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8228 | 82.28% |
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 | 97.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.00% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.82% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.01% | 96.61% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.95% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.05% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.05% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.34% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.02% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.57% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.99% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.82% | 93.99% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.06% | 94.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.03% | 93.18% |
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 | 146682156 |
| LOTUS | LTS0088323 |
| wikiData | Q105151833 |