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1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

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 a533ac88-ef76-4aa8-977b-15bd2af7a95d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
SMILES (Canonical) CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC
SMILES (Isomeric) CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC
InChI InChI=1S/C32H44O19/c1-10-4-12-5-13(45-3)6-14(19(12)23(39)18(10)11(2)35)47-31-26(42)25(41)21(37)17(50-31)9-46-30-28(44)29(22(38)16(8-34)48-30)51-32-27(43)24(40)20(36)15(7-33)49-32/h4-6,15-17,20-22,24-34,36-44H,7-9H2,1-3H3/t15-,16-,17-,20-,21-,22-,24+,25+,26-,27-,28-,29+,30-,31-,32+/m1/s1
InChI Key XEDVENJDUYYBOD-QUOAJVCESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H44O19
Molecular Weight 732.70 g/mol
Exact Mass 732.24767917 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -4.11
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6438 64.38%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4956 49.56%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9658 96.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6736 67.36%
P-glycoprotein inhibitior - 0.4468 44.68%
P-glycoprotein substrate - 0.5967 59.67%
CYP3A4 substrate + 0.6461 64.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8576 85.76%
CYP3A4 inhibition - 0.9611 96.11%
CYP2C9 inhibition - 0.9472 94.72%
CYP2C19 inhibition - 0.9245 92.45%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.9014 90.14%
CYP2C8 inhibition + 0.6164 61.64%
CYP inhibitory promiscuity - 0.8280 82.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.8519 85.19%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7354 73.54%
Micronuclear + 0.5633 56.33%
Hepatotoxicity - 0.6934 69.34%
skin sensitisation - 0.9185 91.85%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7447 74.47%
Acute Oral Toxicity (c) III 0.7088 70.88%
Estrogen receptor binding + 0.8060 80.60%
Androgen receptor binding - 0.5347 53.47%
Thyroid receptor binding + 0.5269 52.69%
Glucocorticoid receptor binding + 0.5578 55.78%
Aromatase binding + 0.6313 63.13%
PPAR gamma + 0.6695 66.95%
Honey bee toxicity - 0.7774 77.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.6682 66.82%

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 99.37% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.84% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.14% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 93.94% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.37% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.74% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.35% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.20% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.89% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.10% 97.36%
CHEMBL4581 P52732 Kinesin-like protein 1 84.71% 93.18%
CHEMBL4208 P20618 Proteasome component C5 83.71% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.35% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.13% 86.92%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.13% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%

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.
Senna tora

Cross-Links

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PubChem 23658649
LOTUS LTS0241850
wikiData Q105326284