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5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-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 995ac02b-7b9c-4c5a-8c32-daf2093701bb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4OC)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)OC)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@@H](O2)OC3=C(OC4=C(C3=O)C(=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O)O)O
InChI InChI=1S/C35H44O22/c1-10-19(39)23(43)26(46)33(52-10)51-9-17-21(41)25(45)28(48)35(55-17)57-32-22(42)18-13(38)7-15(53-34-27(47)24(44)20(40)16(8-36)54-34)30(50-3)31(18)56-29(32)11-4-5-12(37)14(6-11)49-2/h4-7,10,16-17,19-21,23-28,33-41,43-48H,8-9H2,1-3H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,33+,34+,35-/m0/s1
InChI Key ZYMWMZFDSLSZLA-MNLXZGEJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O22
Molecular Weight 816.70 g/mol
Exact Mass 816.23242303 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.90
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-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 - 0.5613 56.13%
Caco-2 - 0.9024 90.24%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5797 57.97%
OATP2B1 inhibitior - 0.5814 58.14%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8971 89.71%
P-glycoprotein inhibitior + 0.6043 60.43%
P-glycoprotein substrate + 0.5508 55.08%
CYP3A4 substrate + 0.6332 63.32%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9607 96.07%
CYP2C9 inhibition - 0.9318 93.18%
CYP2C19 inhibition - 0.9294 92.94%
CYP2D6 inhibition - 0.9608 96.08%
CYP1A2 inhibition - 0.9319 93.19%
CYP2C8 inhibition + 0.7379 73.79%
CYP inhibitory promiscuity - 0.7425 74.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6863 68.63%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.8525 85.25%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.5228 52.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7912 79.12%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9360 93.60%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8264 82.64%
Acute Oral Toxicity (c) III 0.7015 70.15%
Estrogen receptor binding + 0.8111 81.11%
Androgen receptor binding + 0.5266 52.66%
Thyroid receptor binding + 0.5318 53.18%
Glucocorticoid receptor binding + 0.5838 58.38%
Aromatase binding + 0.5470 54.70%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.7631 76.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6349 63.49%
Fish aquatic toxicity + 0.7238 72.38%

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 99.62% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.65% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.39% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.26% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.73% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.00% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.28% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.30% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.30% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.47% 85.14%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.00% 80.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.76% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.38% 94.45%

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.
Coleogyne ramosissima

Cross-Links

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PubChem 102370511
LOTUS LTS0274038
wikiData Q105386275