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5,6-dimethoxy-3-(4-methoxyphenyl)-7-[(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 246b24fe-d49d-47df-9655-7671772ff740
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 5,6-dimethoxy-3-(4-methoxyphenyl)-7-[(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(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)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=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)O)O)O)O)O
InChI InChI=1S/C30H36O15/c1-12-20(31)23(34)25(36)29(43-12)42-11-18-22(33)24(35)26(37)30(45-18)44-17-9-16-19(28(40-4)27(17)39-3)21(32)15(10-41-16)13-5-7-14(38-2)8-6-13/h5-10,12,18,20,22-26,29-31,33-37H,11H2,1-4H3/t12-,18+,20-,22+,23+,24-,25+,26+,29+,30+/m0/s1
InChI Key ACYJGXHSBCMABJ-RMRQORCVSA-N
Popularity 1 reference 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 5,6-dimethoxy-3-(4-methoxyphenyl)-7-[(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 - 0.4796 47.96%
Caco-2 - 0.8575 85.75%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7553 75.53%
P-glycoprotein inhibitior - 0.4391 43.91%
P-glycoprotein substrate - 0.5509 55.09%
CYP3A4 substrate + 0.6361 63.61%
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 + 0.6065 60.65%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7679 76.79%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.5125 51.25%
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 - 0.8572 85.72%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.8025 80.25%
Androgen receptor binding + 0.5787 57.87%
Thyroid receptor binding + 0.5368 53.68%
Glucocorticoid receptor binding + 0.6539 65.39%
Aromatase binding - 0.4854 48.54%
PPAR gamma + 0.7220 72.20%
Honey bee toxicity - 0.8176 81.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5649 56.49%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.82% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.88% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.58% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.59% 92.98%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.91% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.38% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.51% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 89.60% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.22% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL4208 P20618 Proteasome component C5 87.19% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.71% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.54% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.99% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.54% 95.83%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.14% 87.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.71% 99.15%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.29% 96.77%

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.
Baphia pubescens

Cross-Links

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PubChem 25178391
LOTUS LTS0112130
wikiData Q104909392