7,10R-epoxycycloneran-3,15-diol
| Internal ID | 9b95a4a3-bd87-49d0-b2cf-3a7d71c0c493 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1R,2S,3R)-3-[(2R,5R)-5-(1-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1,2-dimethylcyclopentan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O3/c1-10(9-16)13-6-8-15(4,18-13)12-5-7-14(3,17)11(12)2/h10-13,16-17H,5-9H2,1-4H3/t10?,11-,12+,13+,14+,15+/m0/s1 |
| InChI Key | IDIUHYKDNPPJQT-OBYQMVEGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.6888 | 68.88% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6576 | 65.76% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6936 | 69.36% |
| BSEP inhibitior | - | 0.9203 | 92.03% |
| P-glycoprotein inhibitior | - | 0.8773 | 87.73% |
| P-glycoprotein substrate | - | 0.8322 | 83.22% |
| CYP3A4 substrate | + | 0.5857 | 58.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7723 | 77.23% |
| CYP3A4 inhibition | - | 0.7812 | 78.12% |
| CYP2C9 inhibition | - | 0.8145 | 81.45% |
| CYP2C19 inhibition | - | 0.8856 | 88.56% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.8241 | 82.41% |
| CYP2C8 inhibition | - | 0.8468 | 84.68% |
| CYP inhibitory promiscuity | - | 0.8893 | 88.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6295 | 62.95% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.7247 | 72.47% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6144 | 61.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.8352 | 83.52% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4846 | 48.46% |
| Acute Oral Toxicity (c) | III | 0.5544 | 55.44% |
| Estrogen receptor binding | + | 0.6754 | 67.54% |
| Androgen receptor binding | - | 0.5613 | 56.13% |
| Thyroid receptor binding | + | 0.6686 | 66.86% |
| Glucocorticoid receptor binding | + | 0.5788 | 57.88% |
| Aromatase binding | - | 0.5338 | 53.38% |
| PPAR gamma | - | 0.6977 | 69.77% |
| Honey bee toxicity | - | 0.9044 | 90.44% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.3951 | 39.51% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.05% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.07% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.01% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.19% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.53% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.48% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.31% | 95.93% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.70% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.59% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.27% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.04% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.21% | 90.17% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.14% | 100.00% |
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 | 146682958 |
| LOTUS | LTS0205603 |
| wikiData | Q105111383 |