3-Epicycloeucalenol
| Internal ID | 2ff7ec82-0a8e-433b-b05c-48979d7fb674 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| SMILES (Canonical) | CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C)C |
| SMILES (Isomeric) | CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C)C |
| InChI | InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3 |
| InChI Key | HUNLTIZKNQDZEI-UHFFFAOYSA-N |
| Popularity | 4 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 | 9.90 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 9,19-Cyclo-5.alpha.,9.beta.-ergost-24(28)-en-3.beta.-ol, 4.alpha.,14-dimethyl- |
| 9,19-Cycloergost-24(28)-en-3-ol, 4,14-dimethyl-, (3.beta.,4.alpha.,5.alpha.)- |
| CHEBI:175435 |
| HUNLTIZKNQDZEI-UHFFFAOYSA-N |
| 1-(4-Isopropyl-1-methyl-4-pentenyl)-3a,6,12a-trimethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-ol # |
| 7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5165 | 51.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5504 | 55.04% |
| OATP2B1 inhibitior | - | 0.5751 | 57.51% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.8339 | 83.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6118 | 61.18% |
| P-glycoprotein inhibitior | - | 0.6319 | 63.19% |
| P-glycoprotein substrate | - | 0.5778 | 57.78% |
| CYP3A4 substrate | + | 0.6511 | 65.11% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.6829 | 68.29% |
| CYP3A4 inhibition | - | 0.8015 | 80.15% |
| CYP2C9 inhibition | - | 0.7064 | 70.64% |
| CYP2C19 inhibition | - | 0.7285 | 72.85% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.8045 | 80.45% |
| CYP2C8 inhibition | - | 0.6332 | 63.32% |
| CYP inhibitory promiscuity | - | 0.6252 | 62.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6425 | 64.25% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9165 | 91.65% |
| Skin irritation | + | 0.5384 | 53.84% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.7660 | 76.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5961 | 59.61% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5838 | 58.38% |
| skin sensitisation | + | 0.5312 | 53.12% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8672 | 86.72% |
| Acute Oral Toxicity (c) | III | 0.7744 | 77.44% |
| Estrogen receptor binding | + | 0.8049 | 80.49% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.7784 | 77.84% |
| Aromatase binding | + | 0.6521 | 65.21% |
| PPAR gamma | + | 0.5679 | 56.79% |
| Honey bee toxicity | - | 0.6974 | 69.74% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 95.82% | 89.76% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.49% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.23% | 90.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.14% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.90% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.65% | 97.93% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.04% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.87% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.99% | 89.05% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.33% | 99.18% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.24% | 98.10% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.70% | 96.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.49% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.26% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.49% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.27% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.09% | 93.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.95% | 95.34% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.82% | 94.78% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.05% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.40% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.38% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.44% | 95.58% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.35% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 543796 |
| LOTUS | LTS0042683 |
| wikiData | Q104168411 |