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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-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 c8829c9f-26ab-460f-9adc-86fbe368a2df
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)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)OC
InChI InChI=1S/C58H98O30/c1-21(20-78-51-44(73)40(69)36(65)30(15-59)80-51)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(64)14-57(23,4)25(24)9-10-56(26,35)3)79-52-47(76)43(72)48(34(19-63)84-52)85-55-50(87-54-46(75)42(71)38(67)32(17-61)82-54)49(39(68)33(18-62)83-55)86-53-45(74)41(70)37(66)31(16-60)81-53/h21-55,59-76H,6-20H2,1-5H3/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+,57+,58-/m1/s1
InChI Key XWRUXKJSSDFCCN-ZDLJIIEKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H98O30
Molecular Weight 1275.40 g/mol
Exact Mass 1274.61429170 g/mol
Topological Polar Surface Area (TPSA) 475.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -6.51
H-Bond Acceptor 30
H-Bond Donor 18
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-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 - 0.5474 54.74%
Caco-2 - 0.8772 87.72%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8706 87.06%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8275 82.75%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.5425 54.25%
CYP3A4 substrate + 0.7534 75.34%
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 + 0.6729 67.29%
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 - 0.9009 90.09%
Skin irritation - 0.6918 69.18%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.9078 90.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8373 83.73%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8635 86.35%
skin sensitisation - 0.9353 93.53%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9140 91.40%
Acute Oral Toxicity (c) I 0.6939 69.39%
Estrogen receptor binding + 0.8586 85.86%
Androgen receptor binding + 0.7212 72.12%
Thyroid receptor binding + 0.5335 53.35%
Glucocorticoid receptor binding + 0.6495 64.95%
Aromatase binding + 0.6546 65.46%
PPAR gamma + 0.7850 78.50%
Honey bee toxicity - 0.5576 55.76%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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 98.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.30% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 95.02% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.33% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 93.92% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.69% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.45% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.09% 92.86%
CHEMBL204 P00734 Thrombin 92.34% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 91.57% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.76% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 90.61% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.59% 94.45%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 89.59% 92.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.45% 97.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.83% 98.05%
CHEMBL233 P35372 Mu opioid receptor 88.42% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.34% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.14% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.04% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.67% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 85.67% 97.79%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.86% 97.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.85% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.77% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.20% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 83.77% 92.50%
CHEMBL1871 P10275 Androgen Receptor 83.21% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 83.12% 95.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.86% 91.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.83% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.02% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.93% 94.08%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.64% 99.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.88% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.58% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.21% 96.47%

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.
Agave utahensis

Cross-Links

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PubChem 162897314
LOTUS LTS0218190
wikiData Q105343747