Tri-Luma
| Internal ID | be6d4692-3c75-4cb9-b14b-671fa1661ced |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 21-hydroxysteroids |
| IUPAC Name | benzene-1,4-diol;(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C.CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C.C1=CC(=CC=C1O)O |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C.C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O.C1=CC(=CC=C1O)O |
| InChI | InChI=1S/C24H30F2O6.C20H28O2.C6H6O2/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27;1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5;7-5-1-2-6(8)4-3-5/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3;6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22);1-4,7-8H/b;9-6+,12-11+,15-8+,16-14+;/t13-,14-,16-,17-,19+,21-,22-,23-,24+;;/m0../s1 |
| InChI Key | ATTPXNCCXYEULE-JOBJWGHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H64F2O10 |
| Molecular Weight | 863.00 g/mol |
| Exact Mass | 862.44675456 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 9.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| Fluocinolone acetonide, hydroquinone, and tretinoin |
| Triderma |
| RefChem:55209 |
| Fluocinolone acetonide; hydroquinone; tretinoin |
| Hydroquinone, Tretinoin, Fluocinolone Acetonide |
| HYDROQUINONE/FLUOCINOLONE ACETONIDE/TRETINOIN |
| HYDROQUINONE;FLUOCINOLONE ACETONIDE;TRETINOIN |
| TRETINOIN/FLUOCINOLONE ACETONIDE/HYDROQUINONE |
| TRETINOIN;FLUOCINOLONE ACETONIDE;HYDROQUINONE |
| HYDROQUINONE / FLUOCINOLONE ACETONIDE / TRETINOIN |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.6801 | 68.01% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8389 | 83.89% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.7673 | 76.73% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9844 | 98.44% |
| P-glycoprotein inhibitior | + | 0.6184 | 61.84% |
| P-glycoprotein substrate | + | 0.7962 | 79.62% |
| CYP3A4 substrate | + | 0.7692 | 76.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.5848 | 58.48% |
| CYP2C9 inhibition | - | 0.8560 | 85.60% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | + | 0.8497 | 84.97% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.7378 | 73.78% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.5245 | 52.45% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.5058 | 50.58% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7113 | 71.13% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7106 | 71.06% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6613 | 66.13% |
| Acute Oral Toxicity (c) | III | 0.7563 | 75.63% |
| Estrogen receptor binding | + | 0.9007 | 90.07% |
| Androgen receptor binding | + | 0.8523 | 85.23% |
| Thyroid receptor binding | + | 0.7417 | 74.17% |
| Glucocorticoid receptor binding | + | 0.9007 | 90.07% |
| Aromatase binding | + | 0.8769 | 87.69% |
| PPAR gamma | + | 0.6532 | 65.32% |
| Honey bee toxicity | - | 0.6806 | 68.06% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.20% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 98.40% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.66% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.35% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.23% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.92% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.42% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 94.99% | 89.76% |
| CHEMBL2034 | P04150 | Glucocorticoid receptor | 94.29% | 94.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.90% | 99.23% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 93.05% | 91.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.15% | 91.71% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.96% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.94% | 95.89% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.89% | 89.44% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.27% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.58% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.96% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.70% | 91.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.46% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.12% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.05% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.66% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.98% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.17% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.04% | 94.73% |
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compound!
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