Lanosta-8,23E-Diene-3Beta,22R,25-Triol
| Internal ID | acafc39f-2801-4f42-8b1a-080e5c6931e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,5R,6S)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-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-3-ene-2,5-diol |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(C=CC(C)(C)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](/C=C/C(C)(C)O)O |
| InChI | InChI=1S/C30H50O3/c1-19(23(31)13-15-26(2,3)33)20-11-17-30(8)22-9-10-24-27(4,5)25(32)14-16-28(24,6)21(22)12-18-29(20,30)7/h13,15,19-20,23-25,31-33H,9-12,14,16-18H2,1-8H3/b15-13+/t19-,20+,23+,24-,25-,28+,29+,30-/m0/s1 |
| InChI Key | KIWHRCNGJTUEHJ-IBDCHPIJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| lanosta-8,23E-diene-3beta,22R,25-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5317 | 53.17% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6838 | 68.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9123 | 91.23% |
| P-glycoprotein inhibitior | - | 0.5313 | 53.13% |
| P-glycoprotein substrate | - | 0.7369 | 73.69% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.8936 | 89.36% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9024 | 90.24% |
| CYP2C8 inhibition | + | 0.5283 | 52.83% |
| CYP inhibitory promiscuity | - | 0.7172 | 71.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | + | 0.6084 | 60.84% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4699 | 46.99% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.4728 | 47.28% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7515 | 75.15% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.7752 | 77.52% |
| Androgen receptor binding | + | 0.7370 | 73.70% |
| Thyroid receptor binding | + | 0.7476 | 74.76% |
| Glucocorticoid receptor binding | + | 0.7722 | 77.22% |
| Aromatase binding | + | 0.6689 | 66.89% |
| PPAR gamma | + | 0.6167 | 61.67% |
| Honey bee toxicity | - | 0.7317 | 73.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 97.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.46% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.25% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.93% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.11% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.35% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.28% | 85.31% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.88% | 99.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.53% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.26% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.88% | 92.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.21% | 91.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.60% | 95.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44581566 |
| LOTUS | LTS0275088 |
| wikiData | Q77309914 |