Ridiculuflavone B

Details

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Internal ID 433ed6a2-45dd-4c1a-b053-051fc5ae50e7
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name 3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
SMILES (Canonical) COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O
SMILES (Isomeric) COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O
InChI InChI=1S/C31H20O11/c1-40-22-9-16(33)10-23-27(22)30(39)28(31(42-23)13-2-5-15(32)6-3-13)26-20(37)12-24-25(29(26)38)19(36)11-21(41-24)14-4-7-17(34)18(35)8-14/h2-12,32-35,37-38H,1H3
InChI Key OWXHLGFCBRPTAG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H20O11
Molecular Weight 568.50 g/mol
Exact Mass 568.10056145 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.14
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one

2D Structure

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2D Structure of Ridiculuflavone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8341 83.41%
Caco-2 - 0.8110 81.10%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6568 65.68%
OATP2B1 inhibitior + 0.5744 57.44%
OATP1B1 inhibitior + 0.8761 87.61%
OATP1B3 inhibitior + 0.9944 99.44%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6980 69.80%
P-glycoprotein inhibitior + 0.7528 75.28%
P-glycoprotein substrate - 0.5528 55.28%
CYP3A4 substrate + 0.6632 66.32%
CYP2C9 substrate - 0.6887 68.87%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition - 0.5490 54.90%
CYP2C9 inhibition - 0.7749 77.49%
CYP2C19 inhibition - 0.7282 72.82%
CYP2D6 inhibition - 0.8992 89.92%
CYP1A2 inhibition + 0.7099 70.99%
CYP2C8 inhibition + 0.9436 94.36%
CYP inhibitory promiscuity - 0.5777 57.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6264 62.64%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.7950 79.50%
Skin irritation - 0.6593 65.93%
Skin corrosion - 0.9032 90.32%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7089 70.89%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9141 91.41%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7284 72.84%
Acute Oral Toxicity (c) III 0.6254 62.54%
Estrogen receptor binding + 0.8614 86.14%
Androgen receptor binding + 0.9277 92.77%
Thyroid receptor binding + 0.5903 59.03%
Glucocorticoid receptor binding + 0.8132 81.32%
Aromatase binding + 0.5364 53.64%
PPAR gamma + 0.7799 77.99%
Honey bee toxicity - 0.6928 69.28%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5151 51.51%
Fish aquatic toxicity + 0.8696 86.96%

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 99.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.12% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.58% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.76% 89.00%
CHEMBL3194 P02766 Transthyretin 95.05% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.51% 99.15%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.62% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.84% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.29% 96.21%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 89.61% 98.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.43% 95.64%
CHEMBL242 Q92731 Estrogen receptor beta 86.49% 98.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.05% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.41% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.01% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 83.75% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.05% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.76% 94.42%
CHEMBL4208 P20618 Proteasome component C5 80.27% 90.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.18% 91.71%

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.
Aristolochia ridicula

Cross-Links

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PubChem 21580526
LOTUS LTS0107796
wikiData Q105202375