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[(2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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 7a8f8a90-6407-48df-bc65-a57e1b0fbfb2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric) C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI InChI=1S/C37H30O17/c38-15-1-2-16-26(9-15)52-35(13-5-22(43)31(48)23(44)6-13)33(50)28(16)29-19(40)11-18(39)17-10-27(53-37(51)14-7-24(45)32(49)25(46)8-14)34(54-36(17)29)12-3-20(41)30(47)21(42)4-12/h1-9,11,27-28,33-35,38-50H,10H2/t27-,28-,33+,34-,35-/m1/s1
InChI Key WTDIVRQKBMYARS-FHZXTKKDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H30O17
Molecular Weight 746.60 g/mol
Exact Mass 746.14829948 g/mol
Topological Polar Surface Area (TPSA) 308.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8063 80.63%
Caco-2 - 0.9099 90.99%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6485 64.85%
OATP2B1 inhibitior - 0.5661 56.61%
OATP1B1 inhibitior + 0.7957 79.57%
OATP1B3 inhibitior - 0.4057 40.57%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8678 86.78%
P-glycoprotein inhibitior + 0.7183 71.83%
P-glycoprotein substrate - 0.5249 52.49%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.7126 71.26%
CYP3A4 inhibition - 0.7658 76.58%
CYP2C9 inhibition - 0.8173 81.73%
CYP2C19 inhibition - 0.7636 76.36%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.8594 85.94%
CYP2C8 inhibition + 0.8453 84.53%
CYP inhibitory promiscuity - 0.8411 84.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8829 88.29%
Skin irritation - 0.6484 64.84%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8528 85.28%
Micronuclear + 0.8659 86.59%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7849 78.49%
Acute Oral Toxicity (c) IV 0.3703 37.03%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.8020 80.20%
Thyroid receptor binding + 0.5622 56.22%
Glucocorticoid receptor binding + 0.5729 57.29%
Aromatase binding - 0.5742 57.42%
PPAR gamma + 0.6802 68.02%
Honey bee toxicity - 0.7894 78.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9003 90.03%

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 99.16% 91.11%
CHEMBL3194 P02766 Transthyretin 94.32% 90.71%
CHEMBL2535 P11166 Glucose transporter 93.47% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.78% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.95% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 90.69% 92.98%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.12% 83.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.78% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.15% 99.23%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.80% 96.37%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.03% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.14% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.99% 95.17%
CHEMBL4040 P28482 MAP kinase ERK2 85.50% 83.82%
CHEMBL236 P41143 Delta opioid receptor 85.38% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.63% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.14% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.04% 89.67%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.71% 97.53%
CHEMBL2056 P21728 Dopamine D1 receptor 81.56% 91.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.46% 94.00%
CHEMBL3820 P35557 Hexokinase type IV 81.35% 91.96%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.08% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.22% 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.
Atalantia buxifolia
Stryphnodendron adstringens

Cross-Links

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PubChem 101995290
NPASS NPC280545
LOTUS LTS0024805
wikiData Q105312419