15a,26,27-Trihydroxy-7a-methoxy-8,24-lanostadien-3-one
| Internal ID | 95a48fb7-16b1-4fb7-9bfe-d40fba683ef0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 15-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-7-methoxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3 |
| InChI Key | SQJBJGSQYVYNPM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.5608 | 56.08% |
| Blood Brain Barrier | + | 0.6241 | 62.41% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7874 | 78.74% |
| OATP2B1 inhibitior | - | 0.7102 | 71.02% |
| OATP1B1 inhibitior | + | 0.7826 | 78.26% |
| OATP1B3 inhibitior | + | 0.8281 | 82.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6228 | 62.28% |
| BSEP inhibitior | + | 0.8331 | 83.31% |
| P-glycoprotein inhibitior | - | 0.4796 | 47.96% |
| P-glycoprotein substrate | - | 0.5114 | 51.14% |
| CYP3A4 substrate | + | 0.6762 | 67.62% |
| CYP2C9 substrate | - | 0.8326 | 83.26% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| CYP3A4 inhibition | - | 0.9307 | 93.07% |
| CYP2C9 inhibition | - | 0.7765 | 77.65% |
| CYP2C19 inhibition | - | 0.8142 | 81.42% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.8779 | 87.79% |
| CYP2C8 inhibition | + | 0.4449 | 44.49% |
| CYP inhibitory promiscuity | - | 0.8590 | 85.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9378 | 93.78% |
| Skin irritation | - | 0.6278 | 62.78% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.6328 | 63.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8670 | 86.70% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4591 | 45.91% |
| Acute Oral Toxicity (c) | III | 0.6116 | 61.16% |
| Estrogen receptor binding | + | 0.6245 | 62.45% |
| Androgen receptor binding | + | 0.7146 | 71.46% |
| Thyroid receptor binding | + | 0.5791 | 57.91% |
| Glucocorticoid receptor binding | + | 0.8004 | 80.04% |
| Aromatase binding | + | 0.6986 | 69.86% |
| PPAR gamma | + | 0.5756 | 57.56% |
| Honey bee toxicity | - | 0.6489 | 64.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9612 | 96.12% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.33% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.99% | 93.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.99% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.76% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.51% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.48% | 97.79% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.03% | 91.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.61% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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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| There are no matching plants. |
| PubChem | 15602270 |
| LOTUS | LTS0164209 |
| wikiData | Q104197517 |