4-[(E)-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]ethenyl]-2H-furan-5-one
| Internal ID | 0ec8ef51-3e3d-4696-a21d-011db1917471 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 4-[(E)-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]ethenyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1(C(CCC(=C)C1C=CC2=CCOC2=O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@](C(O1)(C)C)(O[C@@]23CC[C@H](CO3)CC[C@@H]4CCC(=C)[C@@H](C4(C)C)/C=C/C5=CCOC5=O)O |
| InChI | InChI=1S/C30H44O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h9,12,14,21,23-24,32H,1,7-8,10-11,13,15-19H2,2-6H3/b12-9+/t21-,23+,24+,28+,29+,30+/m1/s1 |
| InChI Key | NNRRIHOQCYFQRJ-OGVJOQJUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[(E)-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]ethenyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/cca3bb40-864d-11ee-b83c-cb4b96ee47e5.jpg "2D Structure of 4-[(E)-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]ethenyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9428 | 94.28% |
| Caco-2 | - | 0.6911 | 69.11% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8103 | 81.03% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.8385 | 83.85% |
| OATP1B3 inhibitior | + | 0.8450 | 84.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8055 | 80.55% |
| P-glycoprotein inhibitior | + | 0.7023 | 70.23% |
| P-glycoprotein substrate | - | 0.5098 | 50.98% |
| CYP3A4 substrate | + | 0.6780 | 67.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.8268 | 82.68% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.8953 | 89.53% |
| CYP2C8 inhibition | + | 0.6760 | 67.60% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | + | 0.5251 | 52.51% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6650 | 66.50% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6041 | 60.41% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5084 | 50.84% |
| Acute Oral Toxicity (c) | III | 0.5001 | 50.01% |
| Estrogen receptor binding | + | 0.7335 | 73.35% |
| Androgen receptor binding | + | 0.6446 | 64.46% |
| Thyroid receptor binding | + | 0.6606 | 66.06% |
| Glucocorticoid receptor binding | + | 0.7388 | 73.88% |
| Aromatase binding | + | 0.7162 | 71.62% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.7966 | 79.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.06% | 97.25% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.28% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.88% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.56% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.48% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.40% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101206902 |
| LOTUS | LTS0166623 |
| wikiData | Q105182281 |