9,19-Cyclo-9beta-lanost-24-en-3beta-ol
| Internal ID | f3723c0c-dc73-4f71-8602-d40e3ed6a2fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C |
| InChI | InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3 |
| InChI Key | ONQRKEUAIJMULO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 469-38-5 |
| 1,5-dimethylhex-4-enyl(tetramethyl)[?]ol |
| SCHEMBL8283290 |
| ONQRKEUAIJMULO-UHFFFAOYSA-N |
| 1-(1,5-Dimethyl-4-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-ol # |
| 9,19-Cycloart-24-ene, 3.beta.-ol |
| PD166746 |
| 1-(1,5-Dimethyl-4-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5826 | 58.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4961 | 49.61% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8739 | 87.39% |
| P-glycoprotein inhibitior | - | 0.6207 | 62.07% |
| P-glycoprotein substrate | - | 0.7725 | 77.25% |
| CYP3A4 substrate | + | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.6829 | 68.29% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.6930 | 69.30% |
| CYP2C19 inhibition | - | 0.7343 | 73.43% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.7988 | 79.88% |
| CYP2C8 inhibition | - | 0.8305 | 83.05% |
| CYP inhibitory promiscuity | - | 0.5880 | 58.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | + | 0.5695 | 56.95% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8065 | 80.65% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7857 | 78.57% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6559 | 65.59% |
| skin sensitisation | + | 0.5578 | 55.78% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7531 | 75.31% |
| Acute Oral Toxicity (c) | III | 0.7683 | 76.83% |
| Estrogen receptor binding | + | 0.8545 | 85.45% |
| Androgen receptor binding | + | 0.7556 | 75.56% |
| Thyroid receptor binding | + | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | + | 0.7704 | 77.04% |
| PPAR gamma | + | 0.6617 | 66.17% |
| Honey bee toxicity | - | 0.7883 | 78.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 | 96.16% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.28% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.67% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.30% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.01% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.37% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.95% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.02% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.86% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.87% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.58% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.43% | 97.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.39% | 94.78% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.27% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.14% | 96.61% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.33% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.86% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.85% | 99.18% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.29% | 99.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.16% | 82.69% |
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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| PubChem | 500213 |
| NPASS | NPC80064 |
| LOTUS | LTS0060131 |
| wikiData | Q105195063 |