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[5,7-diacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-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 14e3c81d-5363-43a9-b3f3-6912a6f66918
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [5,7-diacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2=C(C(=C(C=C2OC(=O)C)OC(=O)C)C3C(C(OC4=C3C(=CC(=C4)OC(=O)C)OC(=O)C)C5=CC(=C(C(=C5)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC1C6=CC(=C(C(=C6)OC(=O)C)OC)OC(=O)C
SMILES (Isomeric) CC(=O)OC1CC2=C(C(=C(C=C2OC(=O)C)OC(=O)C)C3C(C(OC4=C3C(=CC(=C4)OC(=O)C)OC(=O)C)C5=CC(=C(C(=C5)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC1C6=CC(=C(C(=C6)OC(=O)C)OC)OC(=O)C
InChI InChI=1S/C52H50O24/c1-21(53)65-33-17-36(67-23(3)55)44-37(18-33)75-48(32-15-41(71-27(7)59)51(64-12)42(16-32)72-28(8)60)52(74-30(10)62)46(44)45-38(68-24(4)56)20-35(66-22(2)54)34-19-43(73-29(9)61)47(76-49(34)45)31-13-39(69-25(5)57)50(63-11)40(14-31)70-26(6)58/h13-18,20,43,46-48,52H,19H2,1-12H3
InChI Key OPFQSZOOQQSBSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H50O24
Molecular Weight 1058.90 g/mol
Exact Mass 1058.26920246 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 24
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 [5,7-diacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-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 + 0.9651 96.51%
Caco-2 - 0.8392 83.92%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6984 69.84%
OATP2B1 inhibitior - 0.5609 56.09%
OATP1B1 inhibitior + 0.8935 89.35%
OATP1B3 inhibitior + 0.9611 96.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9814 98.14%
P-glycoprotein inhibitior + 0.8482 84.82%
P-glycoprotein substrate - 0.6130 61.30%
CYP3A4 substrate + 0.6538 65.38%
CYP2C9 substrate - 0.7816 78.16%
CYP2D6 substrate - 0.7502 75.02%
CYP3A4 inhibition - 0.7314 73.14%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.8874 88.74%
CYP2D6 inhibition - 0.9656 96.56%
CYP1A2 inhibition - 0.5700 57.00%
CYP2C8 inhibition + 0.5814 58.14%
CYP inhibitory promiscuity - 0.5721 57.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5004 50.04%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.8301 83.01%
Skin corrosion - 0.9672 96.72%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8307 83.07%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9144 91.44%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4643 46.43%
Acute Oral Toxicity (c) III 0.4455 44.55%
Estrogen receptor binding + 0.8066 80.66%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding + 0.5974 59.74%
Glucocorticoid receptor binding + 0.8273 82.73%
Aromatase binding + 0.6266 62.66%
PPAR gamma + 0.7395 73.95%
Honey bee toxicity - 0.6537 65.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9254 92.54%

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 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.23% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 93.53% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.50% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.00% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.48% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.20% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.44% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.42% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 86.28% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.11% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.71% 96.00%
CHEMBL4208 P20618 Proteasome component C5 83.22% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.17% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.12% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.42% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.23% 95.71%
CHEMBL205 P00918 Carbonic anhydrase II 81.72% 98.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.04% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 80.65% 91.19%

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 162902692
LOTUS LTS0182456
wikiData Q105196042