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(1R,2R,4R,6R,7S,8R,9S,12S,13S,16R,18S)-16-[(2S,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosan-15-one

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 40734489-e220-4c64-ae80-573f8316c680
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1R,2R,4R,6R,7S,8R,9S,12S,13S,16R,18S)-16-[(2S,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosan-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H102O32/c1-22(19-82-54-48(79)45(76)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(93-57-49(80)44(75)38(69)24(3)85-57)51(43(74)35(17-64)88-58)91-59-53(92-56-47(78)40(71)31(68)21-84-56)50(42(73)36(18-65)89-59)90-55-46(77)39(70)30(67)20-83-55/h22-28,30-59,63-65,67-80H,7-21H2,1-6H3/t22-,23+,24+,25+,26-,27+,28-,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-/m1/s1
InChI Key QKXJVGUKXZMXGY-MLGIBEGGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H102O32
Molecular Weight 1359.50 g/mol
Exact Mass 1358.6354211 g/mol
Topological Polar Surface Area (TPSA) 490.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -6.17
H-Bond Acceptor 32
H-Bond Donor 17
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R,6R,7S,8R,9S,12S,13S,16R,18S)-16-[(2S,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosan-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5487 54.87%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6988 69.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9390 93.90%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.6898 68.98%
CYP3A4 substrate + 0.7561 75.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9414 94.14%
CYP2C9 inhibition - 0.9172 91.72%
CYP2C19 inhibition - 0.9094 90.94%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.9299 92.99%
CYP2C8 inhibition + 0.6907 69.07%
CYP inhibitory promiscuity - 0.9728 97.28%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.6564 65.64%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.7048 70.48%
Human Ether-a-go-go-Related Gene inhibition + 0.8057 80.57%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7852 78.52%
skin sensitisation - 0.9361 93.61%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9170 91.70%
Acute Oral Toxicity (c) I 0.6342 63.42%
Estrogen receptor binding + 0.8363 83.63%
Androgen receptor binding + 0.7339 73.39%
Thyroid receptor binding + 0.6086 60.86%
Glucocorticoid receptor binding + 0.7654 76.54%
Aromatase binding + 0.6691 66.91%
PPAR gamma + 0.8204 82.04%
Honey bee toxicity - 0.5697 56.97%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.6978 69.78%

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 98.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 95.20% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.82% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.40% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.59% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.54% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.95% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.33% 96.21%
CHEMBL4302 P08183 P-glycoprotein 1 88.29% 92.98%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.10% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.76% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.72% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.35% 89.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.92% 92.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.53% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.24% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.82% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 84.74% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.25% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 83.60% 98.10%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.47% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.47% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.99% 96.61%
CHEMBL1871 P10275 Androgen Receptor 82.97% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.90% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.28% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.82% 92.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.16% 95.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.06% 94.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.96% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.79% 97.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.76% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 80.72% 94.73%
CHEMBL3820 P35557 Hexokinase type IV 80.37% 91.96%

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.
Ipheion uniflorum

Cross-Links

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PubChem 162917731
LOTUS LTS0162435
wikiData Q105223386