2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[3,6,8,8-tetramethyl-2-[(3E)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-en-7-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
| Internal ID | 4e502d24-f735-4325-ac8b-f06f9041251e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[3,6,8,8-tetramethyl-2-[(3E)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-en-7-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CCC1=O)(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=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C3(CCC2(C)C)OC(C(O3)(C)CCC(C)C(=C)CCC(C)C(=C)C)CC/C=C(\C)/CCC(C)C(=C)CCC(C)C(=C)C)C)/C)/C |
| InChI | InChI=1S/C74H110O3/c1-52(2)59(10)40-42-62(13)61(12)39-36-56(7)34-27-35-70-73(22,49-46-64(15)63(14)43-41-60(11)53(3)4)77-74(76-70)51-50-72(20,21)68(66(74)17)45-38-58(9)33-26-31-55(6)29-24-23-28-54(5)30-25-32-57(8)37-44-67-65(16)69(75)47-48-71(67,18)19/h23-26,28-34,37-38,44-45,59-61,64,70H,1,3,13-14,27,35-36,39-43,46-51H2,2,4-12,15-22H3/b24-23+,30-25+,31-26+,44-37+,45-38+,54-28+,55-29+,56-34+,57-32+,58-33+ |
| InChI Key | RKCBSTGPKMXWBJ-LHTNFALLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C74H110O3 |
| Molecular Weight | 1047.70 g/mol |
| Exact Mass | 1046.84549737 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 24.00 |
| Atomic LogP (AlogP) | 21.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[3,6,8,8-tetramethyl-2-[(3E)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-en-7-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3cbffdf0-8041-11ee-afb5-15bfb0668c3c.jpg "2D Structure of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[3,6,8,8-tetramethyl-2-[(3E)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-en-7-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.8542 | 85.42% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7115 | 71.15% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.7585 | 75.85% |
| OATP1B3 inhibitior | - | 0.2382 | 23.82% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9971 | 99.71% |
| P-glycoprotein inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein substrate | + | 0.6439 | 64.39% |
| CYP3A4 substrate | + | 0.7180 | 71.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.6665 | 66.65% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.6341 | 63.41% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.6980 | 69.80% |
| CYP2C8 inhibition | + | 0.6454 | 64.54% |
| CYP inhibitory promiscuity | - | 0.7885 | 78.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5651 | 56.51% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.5379 | 53.79% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7801 | 78.01% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5898 | 58.98% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4870 | 48.70% |
| Acute Oral Toxicity (c) | III | 0.7138 | 71.38% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.7699 | 76.99% |
| Thyroid receptor binding | + | 0.6836 | 68.36% |
| Glucocorticoid receptor binding | + | 0.8026 | 80.26% |
| Aromatase binding | + | 0.6365 | 63.65% |
| PPAR gamma | + | 0.7884 | 78.84% |
| Honey bee toxicity | - | 0.7081 | 70.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.75% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.49% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.72% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 91.40% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.35% | 95.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.80% | 91.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.64% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.34% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.25% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.53% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.49% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.08% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.04% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.56% | 93.18% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.41% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.25% | 95.71% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.69% | 96.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.83% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15385341 |
| LOTUS | LTS0252039 |
| wikiData | Q105238299 |