Lanosta-8,24-dien-26-oic acid, 3,22-bis(acetyloxy)-15-hydroxy-7-methoxy-, (3I+/-,7I+/-,15I+/-,24E)-
| Internal ID | 2b7bcd5b-87b2-4a1a-ac43-c639dcc77886 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-acetyloxy-6-(3-acetyloxy-15-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)O)C(CC=C(C)C(=O)O)OC(=O)C |
| SMILES (Isomeric) | CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)O)C(CC=C(C)C(=O)O)OC(=O)C |
| InChI | InChI=1S/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40) |
| InChI Key | SSISLAMFCZQHEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 110042-11-0 |
| Lanosta-8,24-dien-26-oic acid, 3,22-bis(acetyloxy)-15-hydroxy-7-methoxy-, (3alpha,7alpha,15alpha,24E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.7975 | 79.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8613 | 86.13% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | - | 0.3310 | 33.10% |
| OATP1B3 inhibitior | - | 0.3319 | 33.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9261 | 92.61% |
| P-glycoprotein inhibitior | + | 0.7704 | 77.04% |
| P-glycoprotein substrate | - | 0.5502 | 55.02% |
| CYP3A4 substrate | + | 0.6951 | 69.51% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.9046 | 90.46% |
| CYP3A4 inhibition | - | 0.7578 | 75.78% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.9343 | 93.43% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.8431 | 84.31% |
| CYP2C8 inhibition | + | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.8265 | 82.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | + | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4926 | 49.26% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.7646 | 76.46% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7311 | 73.11% |
| Acute Oral Toxicity (c) | III | 0.6123 | 61.23% |
| Estrogen receptor binding | + | 0.6975 | 69.75% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.8263 | 82.63% |
| Aromatase binding | + | 0.8087 | 80.87% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.6687 | 66.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5510 | 55.10% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.14% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.48% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.78% | 95.69% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 90.09% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.29% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.93% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.42% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.20% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.97% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.85% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.87% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.57% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.98% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.82% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.60% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.54% | 87.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.13% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.09% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.99% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.42% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162995607 |
| LOTUS | LTS0049679 |
| wikiData | Q105259701 |