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6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 966108cb-9623-4a30-8ae7-6d080d60b660
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES (Canonical) C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O
SMILES (Isomeric) C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O
InChI InChI=1S/C30H20O12/c31-13-6-17(34)27-19(36)8-23(42-24(27)7-13)12-3-14(29(39)21(38)5-12)26-18(35)10-25-28(30(26)40)20(37)9-22(41-25)11-1-2-15(32)16(33)4-11/h1-7,9-10,23,31-35,38-40H,8H2/t23-/m0/s1
InChI Key KNCOJWQFSVLRAF-QHCPKHFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H20O12
Molecular Weight 572.50 g/mol
Exact Mass 572.09547607 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 + 0.6689 66.89%
Caco-2 - 0.8928 89.28%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6157 61.57%
OATP2B1 inhibitior + 0.5790 57.90%
OATP1B1 inhibitior + 0.9313 93.13%
OATP1B3 inhibitior + 0.9937 99.37%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6514 65.14%
P-glycoprotein inhibitior + 0.7243 72.43%
P-glycoprotein substrate - 0.6419 64.19%
CYP3A4 substrate + 0.6546 65.46%
CYP2C9 substrate + 0.5830 58.30%
CYP2D6 substrate - 0.8052 80.52%
CYP3A4 inhibition + 0.5441 54.41%
CYP2C9 inhibition + 0.5693 56.93%
CYP2C19 inhibition - 0.8218 82.18%
CYP2D6 inhibition - 0.8649 86.49%
CYP1A2 inhibition + 0.5087 50.87%
CYP2C8 inhibition + 0.8707 87.07%
CYP inhibitory promiscuity - 0.8017 80.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6701 67.01%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.8118 81.18%
Skin irritation - 0.6028 60.28%
Skin corrosion - 0.9136 91.36%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6799 67.99%
Micronuclear + 0.8359 83.59%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7759 77.59%
Acute Oral Toxicity (c) II 0.4739 47.39%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.8686 86.86%
Thyroid receptor binding + 0.5515 55.15%
Glucocorticoid receptor binding + 0.7530 75.30%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7351 73.51%
Honey bee toxicity - 0.5933 59.33%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8567 85.67%

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 99.83% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.62% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.11% 99.15%
CHEMBL3194 P02766 Transthyretin 95.32% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.20% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.91% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.66% 85.11%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.96% 95.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.56% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.57% 94.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 90.11% 91.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.13% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.72% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.72% 95.64%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.52% 96.12%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.22% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.94% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.51% 91.38%
CHEMBL3438 Q05513 Protein kinase C zeta 85.60% 88.48%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.08% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.33% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.97% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.20% 93.04%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.17% 91.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.74% 83.10%

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.
Plagiomnium undulatum

Cross-Links

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PubChem 163050019
LOTUS LTS0274147
wikiData Q105143334