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(2S,3S,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7316517a-c13a-4238-b8be-07149eb4e2e8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3S,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)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=C5[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](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)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/C56H92O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h5,20-21,23-53,57-74H,6-19H2,1-4H3/t20-,21+,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-/m1/s1
InChI Key SCWLDKDBGIKBOV-BHPUYMIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O29
Molecular Weight 1229.30 g/mol
Exact Mass 1228.57242689 g/mol
Topological Polar Surface Area (TPSA) 466.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -6.60
H-Bond Acceptor 29
H-Bond Donor 18
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8793 87.93%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8817 88.17%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.7280 72.80%
CYP3A4 substrate + 0.7591 75.91%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7622 76.22%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9018 90.18%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8178 81.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8439 84.39%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7908 79.08%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9202 92.02%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8599 85.99%
Androgen receptor binding + 0.7241 72.41%
Thyroid receptor binding + 0.5529 55.29%
Glucocorticoid receptor binding + 0.6848 68.48%
Aromatase binding + 0.6720 67.20%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.5655 56.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9176 91.76%

Targets

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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 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.35% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.24% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.49% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.90% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.88% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.87% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.52% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.84% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.80% 97.29%
CHEMBL1914 P06276 Butyrylcholinesterase 88.37% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.38% 91.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.62% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 86.29% 97.79%
CHEMBL2581 P07339 Cathepsin D 85.93% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.76% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.66% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 85.66% 92.50%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 85.64% 87.38%
CHEMBL4581 P52732 Kinesin-like protein 1 85.22% 93.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.12% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.18% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.90% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.89% 97.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.63% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.53% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.51% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 80.22% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.11% 100.00%

Plants that contains it

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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.
Allium karataviense

Cross-Links

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PubChem 162910911
LOTUS LTS0045131
wikiData Q105250462