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7-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]-5-hydroxychromen-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 1d101780-3181-41fd-8f6b-678fd2464b6f
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]-5-hydroxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)OC)O)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)OC)O)O)OC)O
InChI InChI=1S/C29H34O13/c1-12-21(31)26(36-3)24(34)28(39-12)41-15-7-5-14(6-8-15)17-11-38-19-10-16(9-18(30)20(19)23(17)33)42-29-25(35)27(37-4)22(32)13(2)40-29/h5-13,21-22,24-32,34-35H,1-4H3
InChI Key CLGADZSEZGLTHA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O13
Molecular Weight 590.60 g/mol
Exact Mass 590.19994113 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]-5-hydroxychromen-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 + 0.8826 88.26%
Caco-2 - 0.8077 80.77%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6549 65.49%
OATP2B1 inhibitior - 0.8437 84.37%
OATP1B1 inhibitior + 0.9436 94.36%
OATP1B3 inhibitior - 0.3203 32.03%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.5880 58.80%
P-glycoprotein substrate - 0.7467 74.67%
CYP3A4 substrate + 0.6334 63.34%
CYP2C9 substrate - 0.6719 67.19%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.7045 70.45%
CYP2C9 inhibition - 0.8902 89.02%
CYP2C19 inhibition - 0.8004 80.04%
CYP2D6 inhibition - 0.8639 86.39%
CYP1A2 inhibition - 0.7598 75.98%
CYP2C8 inhibition + 0.5822 58.22%
CYP inhibitory promiscuity + 0.5977 59.77%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4810 48.10%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.7340 73.40%
Skin corrosion - 0.9655 96.55%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4525 45.25%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9404 94.04%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6631 66.31%
Acute Oral Toxicity (c) II 0.4498 44.98%
Estrogen receptor binding + 0.7888 78.88%
Androgen receptor binding + 0.6691 66.91%
Thyroid receptor binding + 0.6648 66.48%
Glucocorticoid receptor binding + 0.7036 70.36%
Aromatase binding + 0.5784 57.84%
PPAR gamma + 0.7625 76.25%
Honey bee toxicity - 0.7863 78.63%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9075 90.75%

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 98.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.32% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.43% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.21% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 93.44% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.18% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.25% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 87.04% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.79% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.74% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.40% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.38% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.90% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.74% 97.28%
CHEMBL4208 P20618 Proteasome component C5 84.20% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.26% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.89% 97.36%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.67% 95.64%
CHEMBL3194 P02766 Transthyretin 80.65% 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.
There are no matching plants.

Cross-Links

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PubChem 163053251
LOTUS LTS0170222
wikiData Q105110810