2alpha,3beta,12alpha,21,24(R),25-Hexahydroxylanost-8-ene
| Internal ID | fde57664-76a0-4eeb-a7a6-99beb6a600b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3 |
| InChI Key | YRXIDKUVBPMNRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O6 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| 65694-19-1 |
| AKOS040734575 |
| 2alpha,3beta,12alpha,21,24(R),25-Hexahydroxylanost-8-ene |
| 4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.6254 | 62.54% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7671 | 76.71% |
| OATP2B1 inhibitior | - | 0.5776 | 57.76% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5583 | 55.83% |
| BSEP inhibitior | - | 0.5862 | 58.62% |
| P-glycoprotein inhibitior | - | 0.5936 | 59.36% |
| P-glycoprotein substrate | + | 0.6164 | 61.64% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.9189 | 91.89% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.9311 | 93.11% |
| CYP2C8 inhibition | + | 0.4525 | 45.25% |
| CYP inhibitory promiscuity | - | 0.8695 | 86.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7240 | 72.40% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.6459 | 64.59% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5066 | 50.66% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6538 | 65.38% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5649 | 56.49% |
| Acute Oral Toxicity (c) | III | 0.6703 | 67.03% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.7526 | 75.26% |
| Thyroid receptor binding | + | 0.5948 | 59.48% |
| Glucocorticoid receptor binding | + | 0.7531 | 75.31% |
| Aromatase binding | + | 0.7153 | 71.53% |
| PPAR gamma | + | 0.5447 | 54.47% |
| Honey bee toxicity | - | 0.7810 | 78.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 | 98.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 95.08% | 99.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.07% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.45% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.30% | 94.78% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.87% | 98.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.60% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.38% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.03% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.20% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.61% | 93.56% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.45% | 95.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.39% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.93% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.67% | 97.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.52% | 98.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.52% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14506473 |
| LOTUS | LTS0038737 |
| wikiData | Q105353212 |