6-Hydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
| Internal ID | 694e6392-6548-4cdd-b1b4-8cf69e8a4efb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 6-hydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC(C1(C)CCO)C2CC=C3CC(CCC3(C2=O)C)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC(C1(C)CCO)C2CC=C3CC(CCC3(C2=O)C)O |
| InChI | InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18,20,22-25,29-30H,3,7-8,10-17H2,1-2,4-6H3 |
| InChI Key | KYURAZBDCWKPSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/92cc8360-85f5-11ee-9890-937eff1e6cc6.jpg "2D Structure of 6-Hydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.4949 | 49.49% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8307 | 83.07% |
| OATP2B1 inhibitior | - | 0.5824 | 58.24% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5398 | 53.98% |
| BSEP inhibitior | + | 0.7168 | 71.68% |
| P-glycoprotein inhibitior | - | 0.4650 | 46.50% |
| P-glycoprotein substrate | + | 0.5935 | 59.35% |
| CYP3A4 substrate | + | 0.6842 | 68.42% |
| CYP2C9 substrate | - | 0.8407 | 84.07% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.7884 | 78.84% |
| CYP2C9 inhibition | - | 0.8796 | 87.96% |
| CYP2C19 inhibition | - | 0.9362 | 93.62% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.9319 | 93.19% |
| CYP2C8 inhibition | - | 0.5588 | 55.88% |
| CYP inhibitory promiscuity | - | 0.7875 | 78.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6284 | 62.84% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | - | 0.6268 | 62.68% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.7344 | 73.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4794 | 47.94% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7505 | 75.05% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5629 | 56.29% |
| Acute Oral Toxicity (c) | III | 0.5084 | 50.84% |
| Estrogen receptor binding | + | 0.8437 | 84.37% |
| Androgen receptor binding | + | 0.7416 | 74.16% |
| Thyroid receptor binding | + | 0.6727 | 67.27% |
| Glucocorticoid receptor binding | + | 0.8683 | 86.83% |
| Aromatase binding | + | 0.5399 | 53.99% |
| PPAR gamma | + | 0.5200 | 52.00% |
| Honey bee toxicity | - | 0.6939 | 69.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 98.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.18% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.39% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.39% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.87% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.86% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.77% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.70% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.11% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.78% | 92.62% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.36% | 96.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.04% | 89.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.63% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
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 | 73174454 |
| LOTUS | LTS0274810 |
| wikiData | Q105147951 |