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[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-6-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate

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 229bad0a-9c29-43f7-9143-f81c34448558
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-6-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2=C(C(=C(C=C2OC1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4C(C(OC5=C4C(=CC(=C5)OC(=O)C)OC(=O)C)C6=CC(=C(C(=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)O[C@@H]1CC2=C(C(=C(C=C2O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]4[C@H]([C@H](OC5=C4C(=CC(=C5)OC(=O)C)OC(=O)C)C6=CC(=C(C(=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C54H50O26/c1-21(55)67-35-17-38(68-22(2)56)46-39(18-35)80-50(34-15-43(72-26(6)60)53(77-31(11)65)44(16-34)73-27(7)61)54(78-32(12)66)48(46)47-40(69-23(3)57)20-37-36(51(47)75-29(9)63)19-45(74-28(8)62)49(79-37)33-13-41(70-24(4)58)52(76-30(10)64)42(14-33)71-25(5)59/h13-18,20,45,48-50,54H,19H2,1-12H3/t45-,48-,49-,50-,54-/m1/s1
InChI Key ACGKDGAOVNDURV-NWPHWBJNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H50O26
Molecular Weight 1115.00 g/mol
Exact Mass 1114.25903170 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 26
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-6-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9684 96.84%
Caco-2 - 0.8469 84.69%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7240 72.40%
OATP2B1 inhibitior + 0.5779 57.79%
OATP1B1 inhibitior + 0.8875 88.75%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9828 98.28%
P-glycoprotein inhibitior + 0.8211 82.11%
P-glycoprotein substrate - 0.6524 65.24%
CYP3A4 substrate + 0.6346 63.46%
CYP2C9 substrate - 0.7816 78.16%
CYP2D6 substrate - 0.7502 75.02%
CYP3A4 inhibition - 0.7967 79.67%
CYP2C9 inhibition - 0.8748 87.48%
CYP2C19 inhibition - 0.8915 89.15%
CYP2D6 inhibition - 0.9790 97.90%
CYP1A2 inhibition - 0.5630 56.30%
CYP2C8 inhibition + 0.4894 48.94%
CYP inhibitory promiscuity - 0.5777 57.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5250 52.50%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.8163 81.63%
Skin corrosion - 0.9661 96.61%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8131 81.31%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8983 89.83%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5903 59.03%
Acute Oral Toxicity (c) III 0.5494 54.94%
Estrogen receptor binding + 0.8206 82.06%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding + 0.6002 60.02%
Glucocorticoid receptor binding + 0.7977 79.77%
Aromatase binding + 0.6656 66.56%
PPAR gamma + 0.7592 75.92%
Honey bee toxicity - 0.6911 69.11%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9626 96.26%

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 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.45% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 88.69% 83.82%
CHEMBL2581 P07339 Cathepsin D 88.55% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.17% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.68% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.56% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 84.92% 92.98%
CHEMBL4208 P20618 Proteasome component C5 84.11% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.54% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.53% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.82% 94.80%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.09% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 81.47% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.17% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.11% 99.23%

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.
Stryphnodendron adstringens

Cross-Links

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PubChem 16175829
LOTUS LTS0106647
wikiData Q104909078