1-[(1S,6S,9R,10R,11S)-9,11-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one
| Internal ID | ae43d786-04c8-48a0-bbbb-e3a9143db3aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | 1-[(1S,6S,9R,10R,11S)-9,11-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one |
| SMILES (Canonical) | CC(C)C(=O)CCC1(C(C23C(=C)CCCC2(CCC1(O3)O)C)O)C |
| SMILES (Isomeric) | CC(C)C(=O)CC[C@@]1([C@@H]([C@]23C(=C)CCC[C@]2(CC[C@]1(O3)O)C)O)C |
| InChI | InChI=1S/C20H32O4/c1-13(2)15(21)8-10-18(5)16(22)20-14(3)7-6-9-17(20,4)11-12-19(18,23)24-20/h13,16,22-23H,3,6-12H2,1-2,4-5H3/t16-,17-,18+,19+,20+/m0/s1 |
| InChI Key | AEGACTCEKVOUDB-CENDIDJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-[(1S,6S,9R,10R,11S)-9,11-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/cf9dfdc0-83ab-11ee-8843-c5999048c1fb.jpg "2D Structure of 1-[(1S,6S,9R,10R,11S)-9,11-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | + | 0.6093 | 60.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6371 | 63.71% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.8779 | 87.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6154 | 61.54% |
| P-glycoprotein inhibitior | - | 0.8283 | 82.83% |
| P-glycoprotein substrate | - | 0.7891 | 78.91% |
| CYP3A4 substrate | + | 0.5900 | 59.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.6339 | 63.39% |
| CYP2C9 inhibition | - | 0.7686 | 76.86% |
| CYP2C19 inhibition | - | 0.7370 | 73.70% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.8013 | 80.13% |
| CYP2C8 inhibition | - | 0.8265 | 82.65% |
| CYP inhibitory promiscuity | - | 0.8794 | 87.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6439 | 64.39% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.6152 | 61.52% |
| Skin irritation | + | 0.5827 | 58.27% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7261 | 72.61% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8017 | 80.17% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6991 | 69.91% |
| Acute Oral Toxicity (c) | I | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | + | 0.6682 | 66.82% |
| Thyroid receptor binding | + | 0.6608 | 66.08% |
| Glucocorticoid receptor binding | + | 0.8303 | 83.03% |
| Aromatase binding | + | 0.7502 | 75.02% |
| PPAR gamma | + | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.8684 | 86.84% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.94% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.58% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.30% | 90.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.26% | 82.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.33% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.01% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.22% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.35% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.10% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.74% | 95.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.37% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.34% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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 | 101251869 |
| LOTUS | LTS0001317 |
| wikiData | Q105094824 |