[(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
| Internal ID | f0fc5ad3-817b-4528-8704-3a88f726494b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates |
| IUPAC Name | [(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H96O34S2/c1-25(2)11-10-16-60(8)50-30(85-26(3)64)19-59(7)28-12-13-35-57(4,5)36(15-17-58(35,6)27(28)14-18-61(50,59)56(74)94-60)89-54-48(40(69)34(23-83-54)95-97(78,79)80)93-55-49(92-51-41(70)37(66)29(65)22-82-51)42(71)45(32(21-63)87-55)90-53-44(73)47(39(68)33(88-53)24-84-96(75,76)77)91-52-43(72)46(81-9)38(67)31(20-62)86-52/h12,27,29-55,62-63,65-73H,1,10-11,13-24H2,2-9H3,(H,75,76,77)(H,78,79,80)/t27-,29+,30-,31+,32+,33+,34+,35-,36?,37-,38+,39+,40-,41+,42-,43+,44+,45+,46-,47-,48+,49+,50?,51-,52-,53-,54-,55-,58+,59-,60-,61?/m0/s1 |
| InChI Key | PXXZHKZRCLVLQR-AFEVXSHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H96O34S2 |
| Molecular Weight | 1437.50 g/mol |
| Exact Mass | 1436.5224425 g/mol |
| Topological Polar Surface Area (TPSA) | 521.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.76 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5d38b450-8410-11ee-9f53-5315456d7e11.jpg "2D Structure of [(2S,4S,6S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8546 | 85.46% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5400 | 54.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7960 | 79.60% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9446 | 94.46% |
| P-glycoprotein inhibitior | + | 0.7432 | 74.32% |
| P-glycoprotein substrate | + | 0.7645 | 76.45% |
| CYP3A4 substrate | + | 0.7570 | 75.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.7197 | 71.97% |
| CYP2C9 inhibition | - | 0.7308 | 73.08% |
| CYP2C19 inhibition | - | 0.6979 | 69.79% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.7302 | 73.02% |
| CYP2C8 inhibition | + | 0.8162 | 81.62% |
| CYP inhibitory promiscuity | - | 0.8986 | 89.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7295 | 72.95% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.7092 | 70.92% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8006 | 80.06% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.6617 | 66.17% |
| Androgen receptor binding | + | 0.7622 | 76.22% |
| Thyroid receptor binding | + | 0.6807 | 68.07% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.7048 | 70.48% |
| PPAR gamma | + | 0.8203 | 82.03% |
| Honey bee toxicity | - | 0.6139 | 61.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 99.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.39% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.08% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.17% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.78% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.69% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.88% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.59% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.40% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.85% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.80% | 97.28% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.54% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.44% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.08% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.59% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.47% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.23% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.92% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.78% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.20% | 96.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.11% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.09% | 93.18% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.55% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.48% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.77% | 91.07% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.23% | 85.49% |
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 | 90660266 |
| LOTUS | LTS0251558 |
| wikiData | Q105216473 |