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[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

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 25cad11f-c9f2-4799-ac87-94485e346309
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H60O13/c1-11-22(35)14(2)28-15(3)26(37)18(6)34(46-28)19(7)27(38)16(4)29(47-34)17(5)32(40)45-24-12-23(36)30(20(8)42-24)44-25-13-33(10,41)31(39)21(9)43-25/h14-31,35-39,41H,11-13H2,1-10H3/t14-,15+,16+,17+,18-,19+,20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31-,33+,34-/m1/s1
InChI Key XLQDENIGXYGWCK-SOWOEIRXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H60O13
Molecular Weight 676.80 g/mol
Exact Mass 676.40339196 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.46
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8920 89.20%
Caco-2 - 0.8556 85.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5721 57.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior + 0.8182 81.82%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6862 68.62%
P-glycoprotein inhibitior + 0.6696 66.96%
P-glycoprotein substrate + 0.6081 60.81%
CYP3A4 substrate + 0.6572 65.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.9060 90.60%
CYP2C9 inhibition - 0.9457 94.57%
CYP2C19 inhibition - 0.9377 93.77%
CYP2D6 inhibition - 0.9655 96.55%
CYP1A2 inhibition - 0.9090 90.90%
CYP2C8 inhibition - 0.7300 73.00%
CYP inhibitory promiscuity - 0.9800 98.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6332 63.32%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.6718 67.18%
Skin corrosion - 0.9122 91.22%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4844 48.44%
Micronuclear - 0.6341 63.41%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8306 83.06%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9660 96.60%
Acute Oral Toxicity (c) III 0.6595 65.95%
Estrogen receptor binding + 0.6745 67.45%
Androgen receptor binding + 0.6341 63.41%
Thyroid receptor binding - 0.5442 54.42%
Glucocorticoid receptor binding + 0.6300 63.00%
Aromatase binding + 0.6355 63.55%
PPAR gamma + 0.6334 63.34%
Honey bee toxicity - 0.7996 79.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.7831 78.31%

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 98.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.96% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.73% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.01% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.92% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.58% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 89.13% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.62% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.23% 85.30%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.75% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.97% 91.07%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.24% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.10% 86.33%
CHEMBL4208 P20618 Proteasome component C5 85.10% 90.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.62% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 84.19% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.95% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.46% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.35% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.88% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 82.32% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 82.21% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.75% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.06% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.50% 83.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.15% 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.
There are no matching plants.

Cross-Links

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PubChem 162842938
LOTUS LTS0135697
wikiData Q105330205