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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-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 cd15be89-a610-41b6-98c0-6fb45397e9b8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(CO2)(CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)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(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]2[C@@H]([C@](CO2)(CO)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)C)C)OC1
InChI InChI=1S/C56H92O28/c1-21-7-10-56(74-18-21)22(2)34-29(84-56)12-26-24-6-5-23-11-28(27(62)13-54(23,4)25(24)8-9-53(26,34)3)75-48-41(69)38(66)43(32(16-59)78-48)80-51-46(83-49-40(68)37(65)35(63)30(14-57)76-49)45(36(64)31(15-58)77-51)82-50-42(70)39(67)44(33(17-60)79-50)81-52-47(71)55(72,19-61)20-73-52/h21-52,57-72H,5-20H2,1-4H3/t21-,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-/m1/s1
InChI Key COBZLHMDIHCUIO-DDBDLJBMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O28
Molecular Weight 1213.30 g/mol
Exact Mass 1212.57751227 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -5.47
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-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 - 0.5246 52.46%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.8635 86.35%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate - 0.5827 58.27%
CYP3A4 substrate + 0.7558 75.58%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
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 + 0.7423 74.23%
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 - 0.9016 90.16%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8366 83.66%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7867 78.67%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8728 87.28%
Androgen receptor binding + 0.7351 73.51%
Thyroid receptor binding + 0.5291 52.91%
Glucocorticoid receptor binding + 0.6295 62.95%
Aromatase binding + 0.6262 62.62%
PPAR gamma + 0.7796 77.96%
Honey bee toxicity - 0.5520 55.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.96% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.35% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.02% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.62% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.23% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.90% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 88.25% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.16% 92.94%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.11% 86.92%
CHEMBL4302 P08183 P-glycoprotein 1 87.15% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.94% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.37% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.14% 95.89%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.13% 97.86%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.91% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.92% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.99% 91.24%
CHEMBL4581 P52732 Kinesin-like protein 1 83.74% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.58% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.36% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 83.17% 95.38%
CHEMBL220 P22303 Acetylcholinesterase 82.89% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.85% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 82.80% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL233 P35372 Mu opioid receptor 82.18% 97.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.00% 95.83%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.95% 99.17%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.54% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.36% 94.08%

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 comosum

Cross-Links

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PubChem 101693299
LOTUS LTS0096007
wikiData Q104966693