(2R,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
| Internal ID | ac7a2383-0428-498e-b072-54b52275c4cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-26,31-32H,1,9,11-18H2,2-8H3/t21-,22-,23-,24-,25-,26+,29+,30+/m0/s1 |
| InChI Key | LJBIXHWCFRRBCN-WNPJWRSESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7c510090-873d-11ee-958a-3f219fcd0a40.jpg "2D Structure of (2R,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.5249 | 52.49% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5313 | 53.13% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6903 | 69.03% |
| P-glycoprotein inhibitior | - | 0.5910 | 59.10% |
| P-glycoprotein substrate | - | 0.8533 | 85.33% |
| CYP3A4 substrate | + | 0.6336 | 63.36% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.6807 | 68.07% |
| CYP2C9 inhibition | - | 0.9038 | 90.38% |
| CYP2C19 inhibition | - | 0.6640 | 66.40% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | - | 0.7030 | 70.30% |
| CYP inhibitory promiscuity | - | 0.6398 | 63.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6743 | 67.43% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | - | 0.5452 | 54.52% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7687 | 76.87% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | + | 0.6371 | 63.71% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8426 | 84.26% |
| Acute Oral Toxicity (c) | III | 0.7161 | 71.61% |
| Estrogen receptor binding | + | 0.7108 | 71.08% |
| Androgen receptor binding | + | 0.6173 | 61.73% |
| Thyroid receptor binding | + | 0.6983 | 69.83% |
| Glucocorticoid receptor binding | + | 0.7464 | 74.64% |
| Aromatase binding | + | 0.5370 | 53.70% |
| PPAR gamma | + | 0.5774 | 57.74% |
| Honey bee toxicity | - | 0.8779 | 87.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.91% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.44% | 99.43% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.41% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.70% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.00% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
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 | 163055894 |
| LOTUS | LTS0139479 |
| wikiData | Q105152469 |