1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl)
| Internal ID | bbf98cc9-2905-4f50-8aa7-de4439fd1edf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (Z)-38-[[6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]-37-hydroxy-17-methyloctapentacont-15-enoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC(C)C=CCCCCCCCCCCCCCC(=O)O)O)C(=O)OCC1C(C(C(C(O1)OC(C)(C)CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC(C)/C=C\CCCCCCCCCCCCCC(=O)O)O)C(=O)OCC1C(C(C(C(O1)OC(C)(C)CCC/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(=O)CCC2(C)C)C)/C)/C)/C)O)O)O |
| InChI | InChI=1S/C106H180O11/c1-13-14-15-16-17-18-19-20-21-22-25-28-33-38-43-48-53-58-78-94(97(108)79-59-54-49-44-39-34-29-26-23-24-27-31-36-41-46-51-56-67-87(2)68-57-52-47-42-37-32-30-35-40-45-50-55-60-80-99(109)110)103(114)115-86-98-100(111)101(112)102(113)104(116-98)117-106(11,12)84-66-77-91(6)75-64-74-90(5)73-63-71-88(3)69-61-62-70-89(4)72-65-76-92(7)81-82-95-93(8)96(107)83-85-105(95,9)10/h57,61-65,68-76,81-82,87,94,97-98,100-102,104,108,111-113H,13-56,58-60,66-67,77-80,83-86H2,1-12H3,(H,109,110)/b62-61+,68-57-,71-63+,72-65+,74-64+,82-81+,88-69+,89-70+,90-73+,91-75+,92-76+ |
| InChI Key | WSONLVKEEHVXQK-RGSKHFLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C106H180O11 |
| Molecular Weight | 1630.60 g/mol |
| Exact Mass | 1630.35592139 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 37.30 |
| Atomic LogP (AlogP) | 29.69 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 74 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8229 | 82.29% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8949 | 89.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7665 | 76.65% |
| OATP1B3 inhibitior | + | 0.8566 | 85.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6318 | 63.18% |
| BSEP inhibitior | + | 0.9947 | 99.47% |
| P-glycoprotein inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein substrate | + | 0.7031 | 70.31% |
| CYP3A4 substrate | + | 0.7442 | 74.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8996 | 89.96% |
| CYP3A4 inhibition | - | 0.6388 | 63.88% |
| CYP2C9 inhibition | - | 0.7608 | 76.08% |
| CYP2C19 inhibition | - | 0.7720 | 77.20% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.8843 | 88.43% |
| CYP2C8 inhibition | + | 0.7696 | 76.96% |
| CYP inhibitory promiscuity | - | 0.9157 | 91.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7191 | 71.91% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.6136 | 61.36% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8311 | 83.11% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5211 | 52.11% |
| skin sensitisation | - | 0.8563 | 85.63% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8960 | 89.60% |
| Acute Oral Toxicity (c) | III | 0.6387 | 63.87% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.7794 | 77.94% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.7841 | 78.41% |
| Aromatase binding | + | 0.5786 | 57.86% |
| PPAR gamma | + | 0.8108 | 81.08% |
| Honey bee toxicity | - | 0.7132 | 71.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 98.59% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.77% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.48% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.11% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.11% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.56% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.56% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.53% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 92.52% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.31% | 97.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.80% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.46% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.64% | 95.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.15% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.04% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.48% | 99.35% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 89.34% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.23% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.75% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.74% | 82.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.43% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.94% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.61% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.28% | 97.36% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.96% | 91.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.48% | 83.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.34% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.12% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.10% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.24% | 96.38% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.95% | 87.16% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.76% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.64% | 94.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.18% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.78% | 89.50% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.48% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.45% | 98.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.19% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.95% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.93% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.70% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.49% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.30% | 92.08% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.13% | 92.32% |
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 | 139584069 |
| LOTUS | LTS0044248 |
| wikiData | Q77279159 |