5,12-Dihydroxysterpurene
| Internal ID | 33a94cca-0725-42cd-aa02-091e73fed6e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3S,4S,6R)-7-(hydroxymethyl)-3,10,10-trimethyltricyclo[6.3.0.03,6]undec-7-en-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-14(2)5-9-6-15(3)12(4-13(15)17)11(8-16)10(9)7-14/h9,12-13,16-17H,4-8H2,1-3H3/t9-,12+,13-,15-/m0/s1 |
| InChI Key | BHLLKLUQUGBURV-AETLKFDBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| BHLLKLUQUGBURV-AETLKFDBSA- |
| CHEBI:215273 |
| (1S,3S,4S,6R)-7-(hydroxymethyl)-3,10,10-trimethyltricyclo[6.3.0.03,6]undec-7-en-4-ol |
| InChI=1/C15H24O2/c1-14(2)5-9-6-15(3)12(4-13(15)17)11(8-16)10(9)7-14/h9,12-13,16-17H,4-8H2,1-3H3/t9-,12+,13-,15-/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7162 | 71.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5377 | 53.77% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8593 | 85.93% |
| BSEP inhibitior | - | 0.7489 | 74.89% |
| P-glycoprotein inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein substrate | - | 0.7322 | 73.22% |
| CYP3A4 substrate | + | 0.5217 | 52.17% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7643 | 76.43% |
| CYP2C9 inhibition | - | 0.8818 | 88.18% |
| CYP2C19 inhibition | - | 0.8519 | 85.19% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.8486 | 84.86% |
| CYP2C8 inhibition | - | 0.9041 | 90.41% |
| CYP inhibitory promiscuity | - | 0.6904 | 69.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | + | 0.5386 | 53.86% |
| Skin irritation | - | 0.6532 | 65.32% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7023 | 70.23% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5465 | 54.65% |
| skin sensitisation | - | 0.6444 | 64.44% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6604 | 66.04% |
| Acute Oral Toxicity (c) | III | 0.7441 | 74.41% |
| Estrogen receptor binding | - | 0.5822 | 58.22% |
| Androgen receptor binding | + | 0.5333 | 53.33% |
| Thyroid receptor binding | - | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | + | 0.5972 | 59.72% |
| Aromatase binding | - | 0.6948 | 69.48% |
| PPAR gamma | - | 0.7446 | 74.46% |
| Honey bee toxicity | - | 0.9199 | 91.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9633 | 96.33% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.39% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.32% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15161417 |
| LOTUS | LTS0184536 |
| wikiData | Q77562578 |