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(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-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 613fef18-6778-4f5f-bce4-e585c8c21266
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)OC2C(C(C(C(O2)COC2C(C(C(C(O2)C)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C)C)C)OC1
InChI InChI=1S/C73H120O39/c1-24-9-14-73(99-19-24)25(2)40-35(112-73)16-32-30-8-7-28-15-29(10-12-71(28,5)31(30)11-13-72(32,40)6)102-69-61(51(88)45(82)38(106-69)22-97-63-53(90)48(85)41(78)26(3)100-63)110-70-62(111-65-52(89)43(80)33(76)20-95-65)60(46(83)37(18-75)104-70)109-66-56(93)58(34(77)21-96-66)107-68-57(94)59(108-67-55(92)50(87)44(81)36(17-74)103-67)47(84)39(105-68)23-98-64-54(91)49(86)42(79)27(4)101-64/h24-70,74-94H,7-23H2,1-6H3/t24-,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-,58+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69-,70+,71+,72+,73-/m1/s1
InChI Key SUCVGEQWQJCCBT-HQKZMXRBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C73H120O39
Molecular Weight 1621.70 g/mol
Exact Mass 1620.7406740 g/mol
Topological Polar Surface Area (TPSA) 591.00 Ų
XlogP -6.20
Atomic LogP (AlogP) -8.28
H-Bond Acceptor 39
H-Bond Donor 21
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-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 - 0.5246 52.46%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.9244 92.44%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.5449 54.49%
CYP3A4 substrate + 0.7540 75.40%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
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 + 0.7546 75.46%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8035 80.35%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9122 91.22%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8511 85.11%
Androgen receptor binding + 0.7154 71.54%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.7358 73.58%
Aromatase binding + 0.6622 66.22%
PPAR gamma + 0.8142 81.42%
Honey bee toxicity - 0.5689 56.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7523 75.23%

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 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.51% 97.09%
CHEMBL233 P35372 Mu opioid receptor 96.39% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 95.81% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.44% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 92.86% 98.10%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 92.29% 97.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.26% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.37% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.33% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.66% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.84% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 88.48% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.37% 97.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.37% 97.31%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.31% 89.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.20% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.04% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.95% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.86% 95.58%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.72% 91.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.54% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.27% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.16% 96.21%
CHEMBL1951 P21397 Monoamine oxidase A 84.77% 91.49%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.48% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.76% 93.10%
CHEMBL1914 P06276 Butyrylcholinesterase 83.69% 95.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.64% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.51% 80.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.86% 95.83%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 82.13% 97.25%
CHEMBL204 P00734 Thrombin 81.78% 96.01%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.13% 86.92%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.02% 96.67%
CHEMBL259 P32245 Melanocortin receptor 4 80.58% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.46% 95.89%

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.
Chlorophytum borivilianum

Cross-Links

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PubChem 163106042
LOTUS LTS0030160
wikiData Q105260811