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(2S,3R,4S,5R,6S)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-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 a8f458a4-0e27-4f04-8fc5-3782f0f5f8a3
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name (2S,3R,4S,5R,6S)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)OC5C(C(C(C(O5)CO)O)O)O)OC
SMILES (Isomeric) COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O)OC2)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OC
InChI InChI=1S/C29H38O15/c1-38-16-6-5-15(26(27(16)39-2)44-29-25(37)23(35)21(33)19(10-31)43-29)13-7-12-3-4-14(8-17(12)40-11-13)41-28-24(36)22(34)20(32)18(9-30)42-28/h3-6,8,13,18-25,28-37H,7,9-11H2,1-2H3/t13-,18-,19+,20-,21-,22-,23-,24+,25+,28+,29-/m0/s1
InChI Key NHOPAJCVMDIGBN-CVNQAULHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O15
Molecular Weight 626.60 g/mol
Exact Mass 626.22107050 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.22
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R,6S)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-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 - 0.6269 62.69%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6132 61.32%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.9240 92.40%
OATP1B3 inhibitior + 0.9774 97.74%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8094 80.94%
P-glycoprotein inhibitior + 0.5727 57.27%
P-glycoprotein substrate - 0.5762 57.62%
CYP3A4 substrate + 0.6449 64.49%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.7408 74.08%
CYP3A4 inhibition - 0.9516 95.16%
CYP2C9 inhibition - 0.9005 90.05%
CYP2C19 inhibition - 0.8405 84.05%
CYP2D6 inhibition - 0.9237 92.37%
CYP1A2 inhibition - 0.9011 90.11%
CYP2C8 inhibition + 0.6040 60.40%
CYP inhibitory promiscuity - 0.7219 72.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6997 69.97%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9294 92.94%
Skin irritation - 0.8521 85.21%
Skin corrosion - 0.9619 96.19%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8289 82.89%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8169 81.69%
Acute Oral Toxicity (c) III 0.6594 65.94%
Estrogen receptor binding + 0.8328 83.28%
Androgen receptor binding + 0.5285 52.85%
Thyroid receptor binding + 0.5747 57.47%
Glucocorticoid receptor binding - 0.5106 51.06%
Aromatase binding - 0.4857 48.57%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.8029 80.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5649 56.49%
Fish aquatic toxicity + 0.7562 75.62%

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 98.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.29% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.06% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.38% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 92.69% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.24% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.86% 96.00%
CHEMBL2581 P07339 Cathepsin D 86.54% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.34% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.47% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.09% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.78% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.52% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.42% 95.93%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.44% 95.78%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.08% 97.53%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.76% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.56% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.52% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 80.17% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.12% 93.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.08% 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.
Astragalus mongholicus

Cross-Links

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PubChem 162937754
LOTUS LTS0250318
wikiData Q105179513