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3-[(3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

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 df597e63-fda7-4e0d-9e60-9f4cd5dcf83b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[(3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)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(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34?/m1/s1
InChI Key POMAQDQEVHXLGT-AXQFTUBYSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O20
Molecular Weight 770.70 g/mol
Exact Mass 770.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -2.53
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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Q-100036

2D Structure

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2D Structure of 3-[(3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4796 47.96%
Caco-2 - 0.9138 91.38%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.5782 57.82%
OATP1B1 inhibitior + 0.8971 89.71%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7799 77.99%
P-glycoprotein inhibitior - 0.4947 49.47%
P-glycoprotein substrate + 0.6415 64.15%
CYP3A4 substrate + 0.6656 66.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9351 93.51%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.9113 91.13%
CYP2C8 inhibition + 0.8574 85.74%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.6528 65.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3680 36.80%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9334 93.34%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.8325 83.25%
Androgen receptor binding + 0.5855 58.55%
Thyroid receptor binding + 0.5534 55.34%
Glucocorticoid receptor binding + 0.6260 62.60%
Aromatase binding + 0.5709 57.09%
PPAR gamma + 0.7416 74.16%
Honey bee toxicity - 0.7214 72.14%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8533 85.33%

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 99.40% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.67% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.94% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.73% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.26% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 94.39% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.64% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.24% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.36% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.10% 99.15%
CHEMBL3194 P02766 Transthyretin 87.26% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.04% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.51% 95.64%
CHEMBL4208 P20618 Proteasome component C5 83.46% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.79% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.41% 95.78%

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.
Typha angustifolia
Typha orientalis

Cross-Links

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PubChem 92131253
NPASS NPC291384