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(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-2-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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 d50d9d54-aef2-4be1-9b69-5319ef642f6d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-2-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)CCC3C(=CC(=O)CC3(C)C)C)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C)CC[C@H]3C(=CC(=O)CC3(C)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C31H50O17/c1-11-8-14(32)9-31(4,5)15(11)7-6-12(2)44-30-26(48-29-24(40)20(36)22(38)25(47-29)27(41)42)21(37)18(34)16(46-30)10-43-28-23(39)19(35)17(33)13(3)45-28/h8,12-13,15-26,28-30,33-40H,6-7,9-10H2,1-5H3,(H,41,42)/t12-,13+,15+,16-,17+,18-,19-,20+,21+,22+,23-,24-,25+,26-,28+,29+,30-/m1/s1
InChI Key JJEANVBAGUMZKW-WZSRATBASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H50O17
Molecular Weight 694.70 g/mol
Exact Mass 694.30480012 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -2.70
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-2-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5916 59.16%
Caco-2 - 0.8854 88.54%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.9115 91.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior - 0.2595 25.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5724 57.24%
BSEP inhibitior - 0.8525 85.25%
P-glycoprotein inhibitior + 0.5745 57.45%
P-glycoprotein substrate + 0.5263 52.63%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.5951 59.51%
CYP2D6 substrate - 0.8996 89.96%
CYP3A4 inhibition - 0.9215 92.15%
CYP2C9 inhibition - 0.7915 79.15%
CYP2C19 inhibition - 0.8821 88.21%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.8816 88.16%
CYP2C8 inhibition + 0.4512 45.12%
CYP inhibitory promiscuity - 0.9353 93.53%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6874 68.74%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9283 92.83%
Skin irritation - 0.6490 64.90%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6823 68.23%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6929 69.29%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8467 84.67%
Acute Oral Toxicity (c) III 0.6277 62.77%
Estrogen receptor binding + 0.7664 76.64%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5381 53.81%
Glucocorticoid receptor binding + 0.6601 66.01%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.6282 62.82%
Honey bee toxicity - 0.7626 76.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9843 98.43%

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 98.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.16% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.24% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.14% 97.36%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.85% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.77% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.34% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.94% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 87.89% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 83.81% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.59% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.06% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.51% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.42% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.75% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.62% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.68% 94.45%
CHEMBL5028 O14672 ADAM10 80.09% 97.50%

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.
Ornithogalum umbellatum

Cross-Links

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PubChem 163005022
LOTUS LTS0160324
wikiData Q105129591