9,19-Cyclolanostan-28-ol, (4beta)-
| Internal ID | 15c0c5a0-940d-4621-bdda-581b6fbd8bc0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,3R,7S,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methanol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCCC5(C)CO)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC[C@]5(C)CO)C)C |
| InChI | InChI=1S/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3/t22-,23-,24+,25+,26-,27-,28+,29-,30+/m1/s1 |
| InChI Key | KBRQGRJBDVDSBP-KVGGXRHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.40 |
| Atomic LogP (AlogP) | 8.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| DTXSID001303491 |
| 9,19-Cyclolanostan-28-ol, (4beta)- |
| 157772-01-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.5454 | 54.54% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.7324 | 73.24% |
| OATP2B1 inhibitior | - | 0.5805 | 58.05% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.8697 | 86.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5566 | 55.66% |
| P-glycoprotein inhibitior | - | 0.6948 | 69.48% |
| P-glycoprotein substrate | - | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7135 | 71.35% |
| CYP3A4 inhibition | - | 0.8291 | 82.91% |
| CYP2C9 inhibition | + | 0.5230 | 52.30% |
| CYP2C19 inhibition | - | 0.6691 | 66.91% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.6649 | 66.49% |
| CYP2C8 inhibition | - | 0.7029 | 70.29% |
| CYP inhibitory promiscuity | - | 0.6664 | 66.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6715 | 67.15% |
| Eye corrosion | - | 0.9504 | 95.04% |
| Eye irritation | - | 0.8660 | 86.60% |
| Skin irritation | - | 0.7883 | 78.83% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4491 | 44.91% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6658 | 66.58% |
| skin sensitisation | + | 0.5082 | 50.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8497 | 84.97% |
| Acute Oral Toxicity (c) | III | 0.6626 | 66.26% |
| Estrogen receptor binding | + | 0.8469 | 84.69% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | + | 0.6189 | 61.89% |
| Glucocorticoid receptor binding | + | 0.7819 | 78.19% |
| Aromatase binding | + | 0.6617 | 66.17% |
| PPAR gamma | + | 0.5579 | 55.79% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.53% | 90.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.50% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.34% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.73% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.21% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.86% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.22% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.01% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.63% | 93.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.63% | 92.98% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.60% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.09% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.07% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.42% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.11% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.44% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.44% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.35% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.27% | 99.18% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.26% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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