Bipolarolide D
| Internal ID | 3b626f5a-ca59-4b08-a166-4f93dcda3d64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1S,5S,9R,11R)-4-(hydroxymethyl)-14-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O3/c1-16(14-26)6-5-7-17(2)20-9-10-23(4)13-21-18(3)12-22(28)25(21)19(15-27)8-11-24(20,23)25/h6,8-9,12,17,21,26-27H,5,7,10-11,13-15H2,1-4H3/t17-,21+,23+,24+,25+/m0/s1 |
| InChI Key | YSOIQLPFZKORKR-AFTPNCDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (1S,5S,9R,11R)-4-(hydroxymethyl)-14-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one |
| (1S,5S,9R,11R)-4-(hydroxymethyl)-14-((2S)-7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo(9.3.0.01,5.05,9)tetradeca-3,7,13-trien-6-one |
| RefChem:119962 |
| CHEBI:226441 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.7555 | 75.55% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5100 | 51.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5435 | 54.35% |
| BSEP inhibitior | + | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | - | 0.5610 | 56.10% |
| P-glycoprotein substrate | + | 0.5143 | 51.43% |
| CYP3A4 substrate | + | 0.6536 | 65.36% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.8087 | 80.87% |
| CYP2C9 inhibition | - | 0.7607 | 76.07% |
| CYP2C19 inhibition | - | 0.8228 | 82.28% |
| CYP2D6 inhibition | - | 0.8611 | 86.11% |
| CYP1A2 inhibition | - | 0.7024 | 70.24% |
| CYP2C8 inhibition | - | 0.7003 | 70.03% |
| CYP inhibitory promiscuity | - | 0.8325 | 83.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | - | 0.6240 | 62.40% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | - | 0.6523 | 65.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8023 | 80.23% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6476 | 64.76% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7424 | 74.24% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.7590 | 75.90% |
| Glucocorticoid receptor binding | + | 0.8772 | 87.72% |
| Aromatase binding | + | 0.7261 | 72.61% |
| PPAR gamma | + | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.8390 | 83.90% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9362 | 93.62% |
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 | 94.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.71% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.43% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.11% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.33% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.22% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.75% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.26% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.46% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.20% | 93.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.00% | 88.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.32% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682158 |
| LOTUS | LTS0045017 |
| wikiData | Q105360353 |