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[5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate

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 d31fd4f2-1d53-48d2-89fe-e564a917d8b0
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate
SMILES (Canonical) CC(=O)OC1C(C2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)C4=C(C=C(C5=C4OC(C(C5)OC(=O)C6=CC=C(C=C6)OC(=O)C)C7=CC(=C(C(=C7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC1C(C2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)C4=C(C=C(C5=C4OC(C(C5)OC(=O)C6=CC=C(C=C6)OC(=O)C)C7=CC(=C(C(=C7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82-32(8)69)59(85-35(11)72)50(20-39)83-33(9)70/h13-22,24,51,54-56,60H,23H2,1-12H3
InChI Key PSNAHUHZDLOOJY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H54O28
Molecular Weight 1235.10 g/mol
Exact Mass 1234.28016106 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 6.96
H-Bond Acceptor 28
H-Bond Donor 0
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9734 97.34%
Caco-2 - 0.8519 85.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7317 73.17%
OATP2B1 inhibitior + 0.5746 57.46%
OATP1B1 inhibitior + 0.8737 87.37%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9884 98.84%
P-glycoprotein inhibitior + 0.8127 81.27%
P-glycoprotein substrate + 0.5238 52.38%
CYP3A4 substrate + 0.6794 67.94%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.8064 80.64%
CYP3A4 inhibition - 0.7957 79.57%
CYP2C9 inhibition - 0.9420 94.20%
CYP2C19 inhibition - 0.9313 93.13%
CYP2D6 inhibition - 0.9741 97.41%
CYP1A2 inhibition - 0.6050 60.50%
CYP2C8 inhibition + 0.7768 77.68%
CYP inhibitory promiscuity - 0.6305 63.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5233 52.33%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.8130 81.30%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8318 83.18%
Micronuclear + 0.7359 73.59%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9088 90.88%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4888 48.88%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.7799 77.99%
Thyroid receptor binding + 0.5961 59.61%
Glucocorticoid receptor binding + 0.7815 78.15%
Aromatase binding + 0.6580 65.80%
PPAR gamma + 0.7591 75.91%
Honey bee toxicity - 0.7167 71.67%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9606 96.06%

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 97.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.69% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 93.77% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL4208 P20618 Proteasome component C5 92.91% 90.00%
CHEMBL4302 P08183 P-glycoprotein 1 92.05% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.52% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.10% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.17% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.50% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.17% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.18% 92.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.75% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.56% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.47% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.27% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.81% 95.71%
CHEMBL1951 P21397 Monoamine oxidase A 82.06% 91.49%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.83% 95.78%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.59% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.29% 95.89%

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 162974964
LOTUS LTS0054858
wikiData Q105214275