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(2R,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-2-[(3S,4R,5S,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16R)-6-hydroxy-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]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-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 f0c90d67-886b-489f-9263-3e3c178fb252
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-2-[(3S,4R,5S,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16R)-6-hydroxy-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]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)O)OC2C(C(C(CO2)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(CC[C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@@H]7[C@H]([C@@H]([C@H](CO7)O[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)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/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3/t22-,23+,24+,25+,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+/m1/s1
InChI Key HPAZMTUJBDFPDN-WVKUCCCPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H98O29
Molecular Weight 1283.40 g/mol
Exact Mass 1282.61937708 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -4.41
H-Bond Acceptor 29
H-Bond Donor 16
Rotatable Bonds 17

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,3R,4R,5R,6S)-2-[(3S,4R,5S,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16R)-6-hydroxy-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]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-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 + 0.7571 75.71%
Caco-2 - 0.8784 87.84%
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 + 0.8590 85.90%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8590 85.90%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.7360 73.60%
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 + 0.7750 77.50%
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 - 0.9007 90.07%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7972 79.72%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9471 94.71%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8413 84.13%
Androgen receptor binding + 0.7124 71.24%
Thyroid receptor binding + 0.6105 61.05%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.6535 65.35%
PPAR gamma + 0.8285 82.85%
Honey bee toxicity - 0.5875 58.75%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.94% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.60% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.01% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.91% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.61% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.26% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.41% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.37% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 90.17% 90.17%
CHEMBL242 Q92731 Estrogen receptor beta 90.11% 98.35%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.95% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.43% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.75% 97.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.72% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.35% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.93% 92.88%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.16% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 86.06% 97.79%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.79% 87.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.43% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.97% 86.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.97% 98.46%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.65% 92.78%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.38% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.12% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.42% 93.18%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.31% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.76% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.59% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.46% 96.61%
CHEMBL5028 O14672 ADAM10 80.45% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.40% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.37% 97.25%

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.
Balanites aegyptiaca

Cross-Links

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PubChem 163025193
LOTUS LTS0020727
wikiData Q105031625