(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,18-triol
| Internal ID | 3a45d7da-6b8f-4291-bc6c-17a2421dc743 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,18-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5(C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@]5([C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| InChI | InChI=1S/C57H96O31/c1-20(19-78-49-42(72)38(68)34(64)28(14-58)80-49)5-10-57(77)21(2)33-26(88-57)11-24-22-6-9-56(76)13-27(25(63)12-55(56,4)23(22)7-8-54(24,33)3)79-50-45(75)41(71)46(32(18-62)84-50)85-53-48(87-52-44(74)40(70)36(66)30(16-60)82-52)47(37(67)31(17-61)83-53)86-51-43(73)39(69)35(65)29(15-59)81-51/h20-53,58-77H,5-19H2,1-4H3/t20-,21+,22-,23+,24+,25-,26+,27-,28-,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-,56-,57-/m1/s1 |
| InChI Key | VVVNNOGIULCUGV-SDRGUWCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H96O31 |
| Molecular Weight | 1277.40 g/mol |
| Exact Mass | 1276.5935563 g/mol |
| Topological Polar Surface Area (TPSA) | 506.00 Ų |
| XlogP | -5.40 |
| Atomic LogP (AlogP) | -8.05 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,18-triol](https://plantaedb.com/storage/docs/compounds/2023/07/b676aa00-24ab-11ee-a1f6-f15f79da9eb3.jpg "2D Structure of (1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,18-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5246 | 52.46% |
| Caco-2 | - | 0.8769 | 87.69% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7969 | 79.69% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.5898 | 58.98% |
| CYP3A4 substrate | + | 0.7543 | 75.43% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.9473 | 94.73% |
| CYP2C9 inhibition | - | 0.9215 | 92.15% |
| CYP2C19 inhibition | - | 0.8997 | 89.97% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | + | 0.6645 | 66.45% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.6555 | 65.55% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7878 | 78.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8195 | 81.95% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.8243 | 82.43% |
| skin sensitisation | - | 0.9420 | 94.20% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9204 | 92.04% |
| Acute Oral Toxicity (c) | I | 0.8185 | 81.85% |
| Estrogen receptor binding | + | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.6521 | 65.21% |
| Aromatase binding | + | 0.6534 | 65.34% |
| PPAR gamma | + | 0.7809 | 78.09% |
| Honey bee toxicity | - | 0.5619 | 56.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7523 | 75.23% |
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 | 98.29% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.94% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.44% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.77% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.68% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.15% | 96.21% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.29% | 92.98% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.19% | 95.58% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.70% | 97.29% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.81% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 90.15% | 97.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.81% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.73% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.60% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.05% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.53% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.42% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.32% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.81% | 89.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.50% | 97.64% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.33% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.06% | 93.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.94% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.88% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.65% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.03% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.93% | 98.05% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.86% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.82% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.24% | 93.56% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 84.18% | 87.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.93% | 95.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.41% | 92.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.23% | 95.38% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.67% | 96.67% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.19% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.90% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.75% | 92.88% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.74% | 92.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.73% | 92.78% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.62% | 92.32% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.51% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Allium sativum |
| Aniba megaphylla |
| Berberis integerrima |
| Calocedrus decurrens |
| Digitalis sceptrum |
| Herbertus sakuraii |
| Nauclea latifolia |
| Orthopappus angustifolius |
| Scurrula parasitica |