(3R,6R)-6-[(3S,5R,8S,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,10,13,14-hexamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
| Internal ID | f28944a7-f730-4e7d-8d53-b23514b69491 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,6R)-6-[(3S,5R,8S,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,10,13,14-hexamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H56O3/c1-20(10-13-25(33)27(4,5)34)21-14-16-30(8)23-12-11-22-26(2,3)24(32)15-17-29(22,7)31(23,9)19-18-28(21,30)6/h20-25,32-34H,10-19H2,1-9H3/t20-,21-,22+,23+,24+,25-,28-,29+,30+,31-/m1/s1 |
| InChI Key | NMSIVDJMQJGHBI-KWDRDTBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H56O3 |
| Molecular Weight | 476.80 g/mol |
| Exact Mass | 476.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3R,6R)-6-[(3S,5R,8S,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,10,13,14-hexamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/07/4cd7f680-2677-11ee-9bc8-97002682f317.jpg "2D Structure of (3R,6R)-6-[(3S,5R,8S,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,10,13,14-hexamethyl-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6184 | 61.84% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6839 | 68.39% |
| OATP2B1 inhibitior | - | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.9300 | 93.00% |
| OATP1B3 inhibitior | + | 0.9695 | 96.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5342 | 53.42% |
| P-glycoprotein inhibitior | - | 0.5980 | 59.80% |
| P-glycoprotein substrate | - | 0.7230 | 72.30% |
| CYP3A4 substrate | + | 0.6121 | 61.21% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.8725 | 87.25% |
| CYP2C19 inhibition | - | 0.8169 | 81.69% |
| CYP2D6 inhibition | - | 0.9717 | 97.17% |
| CYP1A2 inhibition | - | 0.8503 | 85.03% |
| CYP2C8 inhibition | - | 0.7938 | 79.38% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7177 | 71.77% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9169 | 91.69% |
| Skin irritation | + | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6575 | 65.75% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6433 | 64.33% |
| skin sensitisation | - | 0.6230 | 62.30% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8021 | 80.21% |
| Acute Oral Toxicity (c) | III | 0.6125 | 61.25% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | + | 0.7334 | 73.34% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | + | 0.7190 | 71.90% |
| PPAR gamma | + | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.7170 | 71.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 98.80% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.05% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.18% | 97.79% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.01% | 95.58% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.00% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.82% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.32% | 94.78% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.25% | 97.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.91% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.93% | 97.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.85% | 85.31% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 84.37% | 95.42% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.35% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.25% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.69% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.32% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.14% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.85% | 91.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.68% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.40% | 97.14% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 80.97% | 97.69% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.77% | 97.64% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.00% | 98.10% |
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