(3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(1R,3S,4R,6R)-4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one
| Internal ID | 9d268490-7585-4fc6-aac0-b037d2550bde |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(1R,3S,4R,6R)-4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one |
| SMILES (Canonical) | CCC(C1C(CC(O1)(C)C23C(CC(O2)(C(O3)C)CC)C)C)C(=O)C(C)C(C(C)C4C(CC(C(O4)(CC)O)C)C)O |
| SMILES (Isomeric) | CC[C@H]([C@@H]1[C@H](C[C@@](O1)(C)[C@@]23[C@@H](C[C@@](O2)([C@@H](O3)C)CC)C)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]4[C@H](C[C@H]([C@@](O4)(CC)O)C)C)O |
| InChI | InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3/t18-,19-,20+,21+,22-,23-,24-,25-,26+,28-,29-,30-,31+,32-,33+/m0/s1 |
| InChI Key | HTVYQCLJTJPTPF-ANCLPKSMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H58O7 |
| Molecular Weight | 566.80 g/mol |
| Exact Mass | 566.41825418 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(1R,3S,4R,6R)-4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/facaed20-85e5-11ee-8ecc-afdf5a17fc8b.jpg "2D Structure of (3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(1R,3S,4R,6R)-4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.7712 | 77.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6863 | 68.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | - | 0.2366 | 23.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6846 | 68.46% |
| P-glycoprotein inhibitior | + | 0.7029 | 70.29% |
| P-glycoprotein substrate | + | 0.5219 | 52.19% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.8058 | 80.58% |
| CYP2C9 inhibition | - | 0.8973 | 89.73% |
| CYP2C19 inhibition | - | 0.8869 | 88.69% |
| CYP2D6 inhibition | - | 0.9654 | 96.54% |
| CYP1A2 inhibition | - | 0.9303 | 93.03% |
| CYP2C8 inhibition | + | 0.5079 | 50.79% |
| CYP inhibitory promiscuity | - | 0.9584 | 95.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5808 | 58.08% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.6158 | 61.58% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5827 | 58.27% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5983 | 59.83% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8691 | 86.91% |
| Acute Oral Toxicity (c) | I | 0.5044 | 50.44% |
| Estrogen receptor binding | + | 0.6357 | 63.57% |
| Androgen receptor binding | + | 0.7124 | 71.24% |
| Thyroid receptor binding | - | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | + | 0.7063 | 70.63% |
| Aromatase binding | + | 0.6806 | 68.06% |
| PPAR gamma | + | 0.6040 | 60.40% |
| Honey bee toxicity | - | 0.7688 | 76.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 98.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.44% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.45% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.41% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.88% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.39% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.21% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.15% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.76% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.91% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.73% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.53% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.78% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.77% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.27% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.42% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.72% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.53% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.70% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.66% | 100.00% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 81.66% | 98.57% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.65% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.33% | 82.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.02% | 96.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.01% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584209 |
| LOTUS | LTS0050205 |
| wikiData | Q77280999 |