(1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-7-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol
| Internal ID | a8a66182-d781-4e84-9f00-1418d9aa1614 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-7-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol |
| SMILES (Canonical) | CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)CO1 |
| SMILES (Isomeric) | C[C@H](CO)[C@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)CO1 |
| InChI | InChI=1S/C30H52O5/c1-19(16-31)21-8-13-30(18-35-21)15-14-28(4)20(25(30)34)6-7-23-26(2)11-10-24(33)27(3,17-32)22(26)9-12-29(23,28)5/h19-25,31-34H,6-18H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-/m1/s1 |
| InChI Key | JPGKBRDEEANKGY-NKUSKXMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O5 |
| Molecular Weight | 492.70 g/mol |
| Exact Mass | 492.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-7-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol](https://plantaedb.com/storage/docs/compounds/2023/07/hosenkol-b.jpg "2D Structure of (1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-7-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8275 | 82.75% |
| Caco-2 | - | 0.6708 | 67.08% |
| Blood Brain Barrier | - | 0.5115 | 51.15% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4945 | 49.45% |
| OATP2B1 inhibitior | - | 0.5656 | 56.56% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6169 | 61.69% |
| BSEP inhibitior | - | 0.5756 | 57.56% |
| P-glycoprotein inhibitior | - | 0.6007 | 60.07% |
| P-glycoprotein substrate | - | 0.6565 | 65.65% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.6975 | 69.75% |
| CYP3A4 inhibition | - | 0.7596 | 75.96% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.8378 | 83.78% |
| CYP2C8 inhibition | - | 0.6144 | 61.44% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7146 | 71.46% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.7409 | 74.09% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4464 | 44.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.9086 | 90.86% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4876 | 48.76% |
| Acute Oral Toxicity (c) | III | 0.5703 | 57.03% |
| Estrogen receptor binding | + | 0.6966 | 69.66% |
| Androgen receptor binding | + | 0.7391 | 73.91% |
| Thyroid receptor binding | + | 0.5575 | 55.75% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | + | 0.7268 | 72.68% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.7856 | 78.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.3926 | 39.26% |
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 | 94.88% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.65% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.34% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.21% | 87.16% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.87% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.23% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.85% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.30% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.89% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.86% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.34% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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