10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
| Internal ID | 5f0eaffb-3aec-43df-90cd-a4497469f0fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H56O13S/c1-18-9-14-35(30(40)41)15-16-36(31(42)43)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)48-29-28(49-50(44,45)46)27(39)26(38)21(17-37)47-29/h7,18-19,21-29,37-39H,8-17H2,1-6H3,(H,40,41)(H,42,43)(H,44,45,46) |
| InChI Key | RKNKQQVWSSOFAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O13S |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.34416301 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a2c9ee90-8465-11ee-9a27-b9c9841b2d83.jpg "2D Structure of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8517 | 85.17% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5922 | 59.22% |
| OATP2B1 inhibitior | - | 0.7282 | 72.82% |
| OATP1B1 inhibitior | + | 0.7748 | 77.48% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | - | 0.5712 | 57.12% |
| P-glycoprotein inhibitior | + | 0.7466 | 74.66% |
| P-glycoprotein substrate | - | 0.6446 | 64.46% |
| CYP3A4 substrate | + | 0.7161 | 71.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.8413 | 84.13% |
| CYP2C9 inhibition | - | 0.7472 | 74.72% |
| CYP2C19 inhibition | - | 0.7218 | 72.18% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.7237 | 72.37% |
| CYP2C8 inhibition | + | 0.6476 | 64.76% |
| CYP inhibitory promiscuity | - | 0.8746 | 87.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.8254 | 82.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4144 | 41.44% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6393 | 63.93% |
| skin sensitisation | - | 0.8407 | 84.07% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9253 | 92.53% |
| Acute Oral Toxicity (c) | III | 0.6120 | 61.20% |
| Estrogen receptor binding | + | 0.6875 | 68.75% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | - | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | + | 0.6637 | 66.37% |
| Aromatase binding | + | 0.6423 | 64.23% |
| PPAR gamma | + | 0.6883 | 68.83% |
| Honey bee toxicity | - | 0.7084 | 70.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6205 | 62.05% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.10% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.50% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.08% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.33% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.50% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.33% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.39% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.85% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.31% | 97.14% |
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 | 162986190 |
| LOTUS | LTS0048692 |
| wikiData | Q105238555 |