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2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-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 828e41f4-a9ed-4402-ab31-6a6a2b21ca09
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-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=CC4=C(C(=C3)OC)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)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=CC4=C(C(=C3)OC)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O
InChI InChI=1S/C30H36O15/c1-12-23(32)25(34)27(36)29(42-12)41-11-21-24(33)26(35)28(37)30(45-21)43-14-8-19(40-4)22-15(31)10-17(44-20(22)9-14)13-5-6-16(38-2)18(7-13)39-3/h5-10,12,21,23-30,32-37H,11H2,1-4H3/t12-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChI Key BZSRRACZBYSKRB-VAFHOGOHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O15
Molecular Weight 636.60 g/mol
Exact Mass 636.20542044 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-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 - 0.4796 47.96%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.9008 90.08%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7600 76.00%
P-glycoprotein inhibitior - 0.5715 57.15%
P-glycoprotein substrate + 0.7091 70.91%
CYP3A4 substrate + 0.5731 57.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8322 83.22%
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 + 0.6731 67.31%
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 - 0.9281 92.81%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5264 52.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8164 81.64%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9162 91.62%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7984 79.84%
Androgen receptor binding - 0.5171 51.71%
Thyroid receptor binding + 0.5560 55.60%
Glucocorticoid receptor binding + 0.6715 67.15%
Aromatase binding + 0.5497 54.97%
PPAR gamma + 0.7058 70.58%
Honey bee toxicity - 0.7349 73.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6149 61.49%
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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.41% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.92% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.10% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.95% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.92% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.40% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.76% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.60% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.86% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.14% 94.73%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.89% 81.11%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.88% 95.78%
CHEMBL1907 P15144 Aminopeptidase N 84.64% 93.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.40% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.69% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.14% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.56% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.33% 90.71%

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.
Dirca palustris

Cross-Links

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PubChem 11802207
LOTUS LTS0021792
wikiData Q104950677