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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-19-[(2R,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-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 3a2efd75-01bd-4438-9ce5-0b121092b3ef
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,13R,16S,18S,19S)-16-hydroxy-19-[(2R,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-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(CCC4C3CC(C5C4(CCC(C5)O)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)OC1(CCC(C)COC9C(C(C(C(O9)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]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
InChI InChI=1S/C52H88O25/c1-20(19-69-46-41(65)38(62)34(58)29(15-53)71-46)6-11-52(68-5)21(2)33-28(77-52)14-25-23-13-27(26-12-22(57)7-9-50(26,3)24(23)8-10-51(25,33)4)70-49-45(76-48-43(67)40(64)36(60)31(17-55)73-48)44(37(61)32(18-56)74-49)75-47-42(66)39(63)35(59)30(16-54)72-47/h20-49,53-67H,6-19H2,1-5H3/t20-,21+,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-/m1/s1
InChI Key ZJOXSPSCBVCITR-PAMBUDERSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88O25
Molecular Weight 1113.20 g/mol
Exact Mass 1112.56146829 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -4.33
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 17

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,13R,16S,18S,19S)-16-hydroxy-19-[(2R,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-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 - 0.8838 88.38%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8645 86.45%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6168 61.68%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.5642 56.42%
CYP3A4 substrate + 0.7487 74.87%
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 + 0.6555 65.55%
CYP inhibitory promiscuity - 0.9656 96.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.6918 69.18%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.8278 82.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7789 77.89%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7705 77.05%
skin sensitisation - 0.9353 93.53%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7771 77.71%
Acute Oral Toxicity (c) I 0.6939 69.39%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.6934 69.34%
Thyroid receptor binding - 0.5195 51.95%
Glucocorticoid receptor binding + 0.6347 63.47%
Aromatase binding + 0.6521 65.21%
PPAR gamma + 0.7524 75.24%
Honey bee toxicity - 0.5923 59.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
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 97.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.83% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.53% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 92.49% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.29% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.45% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.13% 96.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.93% 92.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.73% 92.88%
CHEMBL204 P00734 Thrombin 89.48% 96.01%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.65% 95.58%
CHEMBL4302 P08183 P-glycoprotein 1 88.63% 92.98%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.23% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.54% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.28% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.20% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 86.84% 93.18%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 86.35% 92.38%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.14% 95.36%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.69% 89.05%
CHEMBL233 P35372 Mu opioid receptor 85.64% 97.93%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 85.29% 97.34%
CHEMBL5255 O00206 Toll-like receptor 4 85.10% 92.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.83% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.00% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.89% 94.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.86% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.53% 97.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.53% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.34% 96.47%
CHEMBL3820 P35557 Hexokinase type IV 82.59% 91.96%
CHEMBL1871 P10275 Androgen Receptor 81.95% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.88% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.53% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.24% 97.79%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.12% 98.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.09% 98.46%
CHEMBL242 Q92731 Estrogen receptor beta 80.03% 98.35%

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.
Camassia cusickii

Cross-Links

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PubChem 162861273
LOTUS LTS0201947
wikiData Q105378036