Cucumarioside H
| Internal ID | 0cd49f89-af03-4c2b-9141-c12bded9b533 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-[(1E)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)C=CC=C(C)C)C)OS(=O)(=O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)OC)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)/C=C/C=C(C)C)C)OS(=O)(=O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)OC)O)O |
| InChI | InChI=1S/C60H92O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-52-43(71)46(38(66)33(21-61)82-52)85-51-42(70)45(76-10)31(64)23-78-51/h11-13,17,26,28,30-54,61,63-71H,14-16,18-24H2,1-10H3,(H,73,74,75)/b17-11+ |
| InChI Key | XPXZTNUAIBRUOQ-GZTJUZNOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C60H92O29S |
| Molecular Weight | 1309.40 g/mol |
| Exact Mass | 1308.54449807 g/mol |
| Topological Polar Surface Area (TPSA) | 428.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.14 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 17 |
| 116524-58-4 |
| [16-[3-[5-[4-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-[(1E)-4-methylpenta-1,3-dienyl]-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| Lanosta-7,22,24-trien-18-oic acid, 16-(acetyloxy)-20-hydroxy-3-((O-3-O-methyl-beta-D-xylopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-xylopyranosyl-(1-2))-O-6-deoxy-beta-D-glucopyranosyl-(1-2)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-, gamma-lactone, (3beta,16beta,22E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8668 | 86.68% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5616 | 56.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7860 | 78.60% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | + | 0.7370 | 73.70% |
| CYP3A4 substrate | + | 0.7546 | 75.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.7630 | 76.30% |
| CYP2C9 inhibition | - | 0.7410 | 74.10% |
| CYP2C19 inhibition | - | 0.7127 | 71.27% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | + | 0.8050 | 80.50% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5274 | 52.74% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7419 | 74.19% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7293 | 72.93% |
| Acute Oral Toxicity (c) | III | 0.5789 | 57.89% |
| Estrogen receptor binding | + | 0.7084 | 70.84% |
| Androgen receptor binding | + | 0.7554 | 75.54% |
| Thyroid receptor binding | + | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.8111 | 81.11% |
| Aromatase binding | + | 0.6604 | 66.04% |
| PPAR gamma | + | 0.8357 | 83.57% |
| Honey bee toxicity | - | 0.6060 | 60.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.75% | 97.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.71% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.67% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.03% | 95.83% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.03% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.54% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.24% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.54% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.40% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.96% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.95% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.94% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.80% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.12% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.44% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.33% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.18% | 85.49% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.74% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.31% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.16% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.07% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.36% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.71% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.50% | 94.00% |
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 | 6443355 |
| LOTUS | LTS0236886 |
| wikiData | Q105339063 |