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3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 5381325b-f212-40b9-9f7e-127ffb790ec5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C34H42O21/c1-48-13-6-14(38)19-15(7-13)50-29(11-2-4-12(5-3-11)49-32-26(45)23(42)20(39)16(8-35)51-32)31(22(19)41)55-34-28(47)25(44)30(18(10-37)53-34)54-33-27(46)24(43)21(40)17(9-36)52-33/h2-7,16-18,20-21,23-28,30,32-40,42-47H,8-10H2,1H3
InChI Key VUMOBQILPLUGLX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O21
Molecular Weight 786.70 g/mol
Exact Mass 786.22185834 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -4.64
H-Bond Acceptor 21
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 3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 - 0.5457 54.57%
Caco-2 - 0.9043 90.43%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5961 59.61%
OATP2B1 inhibitior - 0.8504 85.04%
OATP1B1 inhibitior + 0.9168 91.68%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8009 80.09%
P-glycoprotein inhibitior + 0.6161 61.61%
P-glycoprotein substrate - 0.6572 65.72%
CYP3A4 substrate + 0.6486 64.86%
CYP2C9 substrate - 0.8485 84.85%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9437 94.37%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9150 91.50%
CYP2C8 inhibition + 0.7303 73.03%
CYP inhibitory promiscuity - 0.7142 71.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6642 66.42%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.8320 83.20%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7196 71.96%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9027 90.27%
Acute Oral Toxicity (c) III 0.6678 66.78%
Estrogen receptor binding + 0.8089 80.89%
Androgen receptor binding + 0.6697 66.97%
Thyroid receptor binding + 0.5312 53.12%
Glucocorticoid receptor binding - 0.5263 52.63%
Aromatase binding + 0.5299 52.99%
PPAR gamma + 0.7002 70.02%
Honey bee toxicity - 0.7332 73.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6698 66.98%

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 99.47% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.46% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.13% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.62% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.81% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.93% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.30% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.81% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.75% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.97% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.91% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.50% 86.92%
CHEMBL4208 P20618 Proteasome component C5 86.35% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.44% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.75% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.74% 95.50%
CHEMBL1907 P15144 Aminopeptidase N 80.23% 93.31%

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.
Nervilia fordii

Cross-Links

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PubChem 74941771
LOTUS LTS0256024
wikiData Q105297313