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(2R,3S,5S)-2-[[(3S,5S,6S)-6-[[6-[(3R,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-4-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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 b15d99a7-d4b8-413a-80ab-5b69794b4a13
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3S,5S)-2-[[(3S,5S,6S)-6-[[6-[(3R,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-4-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC12COC(C1(COC2C3=CC4=C(C=C3)OCO4)C)C5=CC6=C(C(=C5)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OCO6
SMILES (Isomeric) C[C@]12CO[C@@H]([C@]1(CO[C@@H]2C3=CC4=C(C=C3)OCO4)C)C5=CC6=C(C(=C5)O[C@H]7[C@H](C([C@@H](C(O7)CO[C@H]8[C@H](C([C@@H](C(O8)CO)O)O)O)O)O)O[C@H]9[C@H](C([C@@H](C(O9)CO)O)O)O)OCO6
InChI InChI=1S/C40H52O22/c1-39-11-53-35(40(39,2)12-52-34(39)15-3-4-17-18(5-15)55-13-54-17)16-6-19-32(57-14-56-19)20(7-16)58-38-33(62-37-31(50)28(47)25(44)22(9-42)60-37)29(48)26(45)23(61-38)10-51-36-30(49)27(46)24(43)21(8-41)59-36/h3-7,21-31,33-38,41-50H,8-14H2,1-2H3/t21?,22?,23?,24-,25-,26-,27?,28?,29?,30+,31+,33+,34-,35-,36-,37+,38-,39-,40-/m1/s1
InChI Key ODDCWCGSSVTPIY-OLSJFBFNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O22
Molecular Weight 884.80 g/mol
Exact Mass 884.29502328 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.17
H-Bond Acceptor 22
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,5S)-2-[[(3S,5S,6S)-6-[[6-[(3R,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-4-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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 + 0.7047 70.47%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7050 70.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8481 84.81%
P-glycoprotein inhibitior + 0.7139 71.39%
P-glycoprotein substrate - 0.6471 64.71%
CYP3A4 substrate + 0.6612 66.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8158 81.58%
CYP3A4 inhibition - 0.6339 63.39%
CYP2C9 inhibition - 0.8678 86.78%
CYP2C19 inhibition - 0.7944 79.44%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.8314 83.14%
CYP2C8 inhibition + 0.5337 53.37%
CYP inhibitory promiscuity - 0.6416 64.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5846 58.46%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7938 79.38%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7011 70.11%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9017 90.17%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6114 61.14%
Acute Oral Toxicity (c) I 0.3682 36.82%
Estrogen receptor binding + 0.8004 80.04%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding - 0.5137 51.37%
Glucocorticoid receptor binding + 0.6068 60.68%
Aromatase binding + 0.5906 59.06%
PPAR gamma + 0.7334 73.34%
Honey bee toxicity - 0.6558 65.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9869 98.69%

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 99.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.59% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.20% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.13% 96.77%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.90% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.93% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.59% 89.00%
CHEMBL4208 P20618 Proteasome component C5 88.41% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.30% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.24% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.65% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.22% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 84.58% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.53% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.23% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.48% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.59% 96.61%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.35% 89.62%

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.
Tabebuia aurea

Cross-Links

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PubChem 162817423
LOTUS LTS0224578
wikiData Q105189762