(2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-3,5,9,11-tetramethyl-8-[(2R)-3-oxopentan-2-yl]-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one
| Internal ID | 6b32ba14-e25f-4867-93de-7f589aba87b2 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-3,5,9,11-tetramethyl-8-[(2R)-3-oxopentan-2-yl]-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O8/c1-11-21(29)13(3)25-15(5)23(31)17(7)28(35-25)18(8)24(32)16(6)27(33,36-28)19(9)26-14(4)22(30)12(2)20(10)34-26/h13,15-19,24-25,32-33H,11H2,1-10H3/t13-,15-,16-,17+,18+,19-,24+,25+,27-,28-/m0/s1 |
| InChI Key | SBRGSDPIGMLXAB-MIKPQFOLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-3,5,9,11-tetramethyl-8-[(2R)-3-oxopentan-2-yl]-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/b3625cf0-82aa-11ee-ae73-e30343c3d2aa.jpg "2D Structure of (2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-3,5,9,11-tetramethyl-8-[(2R)-3-oxopentan-2-yl]-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8273 | 82.73% |
| Caco-2 | - | 0.7126 | 71.26% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8519 | 85.19% |
| OATP1B3 inhibitior | + | 0.8782 | 87.82% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4899 | 48.99% |
| P-glycoprotein inhibitior | + | 0.6458 | 64.58% |
| P-glycoprotein substrate | + | 0.5433 | 54.33% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.8230 | 82.30% |
| CYP2C9 inhibition | - | 0.7789 | 77.89% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.8926 | 89.26% |
| CYP2C8 inhibition | - | 0.5619 | 56.19% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6888 | 68.88% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8915 | 89.15% |
| Skin irritation | - | 0.7001 | 70.01% |
| Skin corrosion | - | 0.8987 | 89.87% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5683 | 56.83% |
| Micronuclear | - | 0.5182 | 51.82% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8265 | 82.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6935 | 69.35% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | + | 0.7735 | 77.35% |
| Androgen receptor binding | + | 0.7122 | 71.22% |
| Thyroid receptor binding | + | 0.6468 | 64.68% |
| Glucocorticoid receptor binding | + | 0.7130 | 71.30% |
| Aromatase binding | + | 0.6931 | 69.31% |
| PPAR gamma | + | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9337 | 93.37% |
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 |
|---|---|---|---|---|
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.80% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.65% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.46% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.39% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.69% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.35% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.83% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.37% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.53% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.48% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.47% | 92.29% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.25% | 91.07% |
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 | 23247573 |
| LOTUS | LTS0112296 |
| wikiData | Q105249636 |