CID 101714969
| Internal ID | 9ec7086e-90a7-4d6f-88d8-5813fcb87dc2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 6-[29-(2-hydroxy-3,5-dimethoxyphenyl)-10-[2-[5-(2-hydroxy-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl)oxolan-2-yl]-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxynonacosan-9-yl]oxy-2,4,4-trimethyl-3-[(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]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C111H178O8/c1-26-27-28-29-44-47-62-100(117-103-81-109(20,21)99(95(17)106(103)112)71-65-87(9)59-52-57-85(7)55-50-49-54-84(6)56-51-58-86(8)64-70-98-94(16)60-53-76-108(98,18)19)101(63-48-45-42-40-38-36-34-32-30-31-33-35-37-39-41-43-46-61-96-79-97(115-24)80-102(116-25)107(96)113)119-111(23,78-75-93(15)91(13)69-67-89(11)83(4)5)105-73-72-104(118-105)110(22,114)77-74-92(14)90(12)68-66-88(10)82(2)3/h49-52,54-59,64-65,70-71,79-80,88-89,92-93,100-101,103-105,113-114H,2,4,12-13,26-48,53,60-63,66-69,72-78,81H2,1,3,5-11,14-25H3/b50-49+,56-51+,57-52+,70-64+,71-65+,84-54+,85-55+,86-58+,87-59+ |
| InChI Key | WINZVTPVKSPVDQ-LTLMVTGYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C111H178O8 |
| Molecular Weight | 1640.60 g/mol |
| Exact Mass | 1640.35552747 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 38.20 |
| Atomic LogP (AlogP) | 32.26 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 62 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.8563 | 85.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7734 | 77.34% |
| OATP1B3 inhibitior | + | 0.8738 | 87.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9910 | 99.10% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | + | 0.8084 | 80.84% |
| CYP3A4 substrate | + | 0.7576 | 75.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | + | 0.7981 | 79.81% |
| CYP2C9 inhibition | + | 0.5377 | 53.77% |
| CYP2C19 inhibition | + | 0.6719 | 67.19% |
| CYP2D6 inhibition | - | 0.8521 | 85.21% |
| CYP1A2 inhibition | + | 0.6010 | 60.10% |
| CYP2C8 inhibition | + | 0.8492 | 84.92% |
| CYP inhibitory promiscuity | + | 0.6096 | 60.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.6824 | 68.24% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6961 | 69.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7152 | 71.52% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5075 | 50.75% |
| skin sensitisation | - | 0.7811 | 78.11% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5585 | 55.85% |
| Acute Oral Toxicity (c) | II | 0.3156 | 31.56% |
| Estrogen receptor binding | + | 0.6479 | 64.79% |
| Androgen receptor binding | + | 0.7916 | 79.16% |
| Thyroid receptor binding | + | 0.7079 | 70.79% |
| Glucocorticoid receptor binding | + | 0.8105 | 81.05% |
| Aromatase binding | + | 0.7279 | 72.79% |
| PPAR gamma | + | 0.8179 | 81.79% |
| Honey bee toxicity | - | 0.6801 | 68.01% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7165 | 71.65% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.76% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.18% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.04% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.67% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.62% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.59% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.52% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 97.24% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 96.77% | 95.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.77% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.25% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.92% | 92.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.83% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.44% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.05% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.58% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.75% | 91.03% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.68% | 95.92% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.98% | 89.63% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.76% | 99.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.12% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.81% | 95.50% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.61% | 95.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.39% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.05% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.06% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.01% | 90.24% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 88.52% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.21% | 96.25% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.00% | 92.68% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.48% | 93.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.93% | 89.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.83% | 97.36% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.71% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.50% | 99.23% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 86.34% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.22% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.54% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.29% | 91.07% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.79% | 92.50% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.70% | 91.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.67% | 96.90% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.62% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.46% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.43% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.26% | 97.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.77% | 96.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.64% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.64% | 93.18% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.00% | 94.78% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.05% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.79% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.64% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.26% | 91.81% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.18% | 97.47% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 101714969 |
| LOTUS | LTS0232561 |
| wikiData | Q105306394 |