6-(6-Hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptane-2,3-diol
| Internal ID | c0cb95e9-0ace-41cf-80cc-0a6b7ad7d502 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 6-(6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O3/c1-18(7-10-24(31)25(3,4)32)20-11-13-27(6)23-9-8-21-19(2)22(30)12-14-28(21)17-29(23,28)16-15-26(20,27)5/h18-24,30-32H,7-17H2,1-6H3 |
| InChI Key | PVLTYJRTESGVMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O3 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(6-Hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/abc143e0-853e-11ee-8e84-bb6963bad243.jpg "2D Structure of 6-(6-Hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.5678 | 56.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6308 | 63.08% |
| OATP2B1 inhibitior | - | 0.5788 | 57.88% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5494 | 54.94% |
| P-glycoprotein inhibitior | - | 0.6694 | 66.94% |
| P-glycoprotein substrate | - | 0.5304 | 53.04% |
| CYP3A4 substrate | + | 0.6611 | 66.11% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7274 | 72.74% |
| CYP3A4 inhibition | - | 0.8460 | 84.60% |
| CYP2C9 inhibition | - | 0.7327 | 73.27% |
| CYP2C19 inhibition | - | 0.7285 | 72.85% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.7623 | 76.23% |
| CYP2C8 inhibition | - | 0.6537 | 65.37% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7069 | 70.69% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.5196 | 51.96% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.7332 | 73.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3690 | 36.90% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6017 | 60.17% |
| skin sensitisation | - | 0.6562 | 65.62% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8776 | 87.76% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | + | 0.7785 | 77.85% |
| Androgen receptor binding | + | 0.7659 | 76.59% |
| Thyroid receptor binding | + | 0.6313 | 63.13% |
| Glucocorticoid receptor binding | + | 0.7977 | 79.77% |
| Aromatase binding | + | 0.6991 | 69.91% |
| PPAR gamma | - | 0.4921 | 49.21% |
| Honey bee toxicity | - | 0.7117 | 71.17% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.59% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.30% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.07% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.76% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.05% | 94.78% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.91% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.34% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.64% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.07% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.54% | 99.17% |
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma | 84.32% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.69% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.44% | 90.17% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.43% | 95.42% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.52% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.24% | 99.43% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.76% | 99.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.07% | 98.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.78% | 99.35% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.57% | 98.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.53% | 95.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.41% | 99.18% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.36% | 92.86% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.29% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73819915 |
| LOTUS | LTS0260802 |
| wikiData | Q105215508 |