(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
| Internal ID | c61c916c-1815-4636-b15f-1f67979d738a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O7/c1-19-7-9-21(26(2,3)23(19)12-11-22-24(31)18-34-25(22)32)10-8-20-13-14-30(35-17-20)28(6)15-16-29(33,37-30)27(4,5)36-28/h11,20-21,23-24,31,33H,1,7-10,12-18H2,2-6H3/b22-11+/t20-,21+,23+,24-,28+,29+,30+/m1/s1 |
| InChI Key | XBFKDCJZZMKUOR-BKHMXBAFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ae749320-8634-11ee-a1b4-b91fc2916cf8.jpg "2D Structure of (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9218 | 92.18% |
| Caco-2 | - | 0.6952 | 69.52% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8126 | 81.26% |
| OATP2B1 inhibitior | - | 0.5680 | 56.80% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.8759 | 87.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7973 | 79.73% |
| P-glycoprotein inhibitior | + | 0.6515 | 65.15% |
| P-glycoprotein substrate | + | 0.5256 | 52.56% |
| CYP3A4 substrate | + | 0.6998 | 69.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.9060 | 90.60% |
| CYP2C8 inhibition | + | 0.6627 | 66.27% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5251 | 52.51% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | + | 0.5471 | 54.71% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4196 | 41.96% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6072 | 60.72% |
| Acute Oral Toxicity (c) | I | 0.4408 | 44.08% |
| Estrogen receptor binding | + | 0.7305 | 73.05% |
| Androgen receptor binding | + | 0.6915 | 69.15% |
| Thyroid receptor binding | + | 0.6308 | 63.08% |
| Glucocorticoid receptor binding | + | 0.7592 | 75.92% |
| Aromatase binding | + | 0.7014 | 70.14% |
| PPAR gamma | + | 0.5845 | 58.45% |
| Honey bee toxicity | - | 0.7562 | 75.62% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 97.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.22% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.40% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.42% | 92.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.88% | 94.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.22% | 83.57% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.99% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.41% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.74% | 94.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
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 | 163194684 |
| LOTUS | LTS0229307 |
| wikiData | Q105324367 |