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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-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-16-yl]oxy]oxan-3-yl]oxy-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 ae15ccb4-b4f2-4f38-89f4-8010a8fe2775
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-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-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H104O31/c1-23(20-81-54-47(77)44(74)41(71)34(17-63)86-54)9-14-62(80-6)24(2)37-33(93-62)16-30-28-8-7-26-15-27(10-12-60(26,4)29(28)11-13-61(30,37)5)85-58-52(91-57-48(78)43(73)38(68)25(3)84-57)49(79)50(36(19-65)88-58)89-59-53(92-56-46(76)40(70)32(67)22-83-56)51(42(72)35(18-64)87-59)90-55-45(75)39(69)31(66)21-82-55/h23-59,63-79H,7-22H2,1-6H3/t23-,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+,58-,59+,60+,61+,62-/m1/s1
InChI Key YHVNCBGBSMUHPF-NVIOQSPDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C62H104O31
Molecular Weight 1345.50 g/mol
Exact Mass 1344.6561565 g/mol
Topological Polar Surface Area (TPSA) 473.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -5.35
H-Bond Acceptor 31
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 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-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-16-yl]oxy]oxan-3-yl]oxy-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 - 0.5474 54.74%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8740 87.40%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8326 83.26%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.6576 65.76%
CYP3A4 substrate + 0.7567 75.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.9587 95.87%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.8946 89.46%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9208 92.08%
CYP2C8 inhibition + 0.7270 72.70%
CYP inhibitory promiscuity - 0.9656 96.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.6918 69.18%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.7478 74.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8104 81.04%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.9227 92.27%
skin sensitisation - 0.9353 93.53%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9543 95.43%
Acute Oral Toxicity (c) I 0.6939 69.39%
Estrogen receptor binding + 0.8510 85.10%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.5750 57.50%
Glucocorticoid receptor binding + 0.7076 70.76%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.7989 79.89%
Honey bee toxicity - 0.5666 56.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.3911 39.11%

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 98.40% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.11% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 94.45% 98.10%
CHEMBL204 P00734 Thrombin 94.06% 96.01%
CHEMBL233 P35372 Mu opioid receptor 93.38% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.26% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.94% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 92.85% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.46% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.19% 97.29%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.63% 95.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.31% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.76% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.56% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.53% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.38% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.16% 96.21%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.84% 97.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.31% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.92% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.85% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 86.85% 93.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.42% 92.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.75% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.65% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.74% 98.46%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 83.44% 92.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.21% 97.31%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.03% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.72% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.19% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.19% 89.00%
CHEMBL1871 P10275 Androgen Receptor 81.18% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.03% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.88% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 80.38% 97.79%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.24% 91.65%
CHEMBL5255 O00206 Toll-like receptor 4 80.11% 92.50%

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
Tribulus terrestris

Cross-Links

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PubChem 162961288
LOTUS LTS0206810
wikiData Q105348630