(2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
| Internal ID | 3d9b215b-2cfe-42d8-8fe1-942d74b26910 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C3(CCC2(C)C)OC(C(O3)(C)CCC(C)C(=C)CCC(C)C(=C)C)CCC=C(C)CCC(C)C(=C)CCC(C)C(=C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C([C@]3(CCC2(C)C)O[C@@H]([C@](O3)(C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC/C=C(\C)/CC[C@@H](C)C(=C)CC[C@H](C)C(=C)C)C)/C)/C |
| InChI | InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-35,39-40,46-47,60-62,65,70H,1,3,13-14,27-28,36-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+/t60-,61+,62+,65+,70+,73-,74+/m0/s1 |
| InChI Key | SNYODJNKBVCEKK-CTWYUIMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C74H112O2 |
| Molecular Weight | 1033.70 g/mol |
| Exact Mass | 1032.86623281 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 25.10 |
| Atomic LogP (AlogP) | 22.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene](https://plantaedb.com/storage/docs/compounds/2023/11/780bdf30-85ef-11ee-a9ec-559f06a7e499.jpg "2D Structure of (2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.8538 | 85.38% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4359 | 43.59% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | - | 0.3327 | 33.27% |
| OATP1B3 inhibitior | - | 0.2361 | 23.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7570 | 75.70% |
| P-glycoprotein substrate | + | 0.6103 | 61.03% |
| CYP3A4 substrate | + | 0.7113 | 71.13% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.8069 | 80.69% |
| CYP3A4 inhibition | - | 0.6905 | 69.05% |
| CYP2C9 inhibition | - | 0.8128 | 81.28% |
| CYP2C19 inhibition | + | 0.5271 | 52.71% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.6298 | 62.98% |
| CYP2C8 inhibition | + | 0.6713 | 67.13% |
| CYP inhibitory promiscuity | - | 0.5759 | 57.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.6293 | 62.93% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | + | 0.5251 | 52.51% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7814 | 78.14% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5518 | 55.18% |
| skin sensitisation | + | 0.5120 | 51.20% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5440 | 54.40% |
| Acute Oral Toxicity (c) | III | 0.7805 | 78.05% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | + | 0.7746 | 77.46% |
| Thyroid receptor binding | + | 0.6720 | 67.20% |
| Glucocorticoid receptor binding | + | 0.8063 | 80.63% |
| Aromatase binding | + | 0.6328 | 63.28% |
| PPAR gamma | + | 0.7957 | 79.57% |
| Honey bee toxicity | - | 0.7325 | 73.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 96.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.56% | 83.82% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 95.17% | 91.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.56% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 92.44% | 100.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.65% | 95.34% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.99% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.99% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.54% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.51% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.75% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.26% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.81% | 94.73% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.72% | 97.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.33% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.23% | 89.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.14% | 95.92% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.09% | 93.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.77% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.71% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.63% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.27% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.17% | 90.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.83% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.76% | 94.45% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.65% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163018980 |
| LOTUS | LTS0273841 |
| wikiData | Q105256760 |