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

Details

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Internal ID dc86ed04-0f0f-4d45-9d23-2995e31e76db
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,4-diacetyloxyphenyl)-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(=O)C)OC(=O)C)OC1C6=CC(=C(C=C6)OC(=O)C)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(=O)C)OC(=O)C)OC1C6=CC(=C(C=C6)OC(=O)C)OC(=O)C
InChI InChI=1S/C50H46O22/c1-21(51)61-33-17-40(67-27(7)57)44-41(18-33)71-48(32-12-14-36(63-23(3)53)39(16-32)66-26(6)56)50(70-30(10)60)46(44)45-42(68-28(8)58)20-37(64-24(4)54)34-19-43(69-29(9)59)47(72-49(34)45)31-11-13-35(62-22(2)52)38(15-31)65-25(5)55/h11-18,20,43,46-48,50H,19H2,1-10H3
InChI Key XVPHXHFVALQSOB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H46O22
Molecular Weight 998.90 g/mol
Exact Mass 998.24807309 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 22
H-Bond Donor 0
Rotatable Bonds 13

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-diacetyloxyphenyl)-8-[3,5,7-triacetyloxy-2-(3,4-diacetyloxyphenyl)-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 - 0.8433 84.33%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7240 72.40%
OATP2B1 inhibitior + 0.5776 57.76%
OATP1B1 inhibitior + 0.9021 90.21%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9843 98.43%
P-glycoprotein inhibitior + 0.8525 85.25%
P-glycoprotein substrate - 0.6150 61.50%
CYP3A4 substrate + 0.6523 65.23%
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 + 0.5965 59.65%
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 - 0.9042 90.42%
Skin irritation - 0.8163 81.63%
Skin corrosion - 0.9661 96.61%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8253 82.53%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8983 89.83%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.6055 60.55%
Acute Oral Toxicity (c) III 0.5494 54.94%
Estrogen receptor binding + 0.8151 81.51%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding + 0.5927 59.27%
Glucocorticoid receptor binding + 0.8160 81.60%
Aromatase binding + 0.6450 64.50%
PPAR gamma + 0.7587 75.87%
Honey bee toxicity - 0.6861 68.61%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.99% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.74% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.94% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.54% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.50% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL4208 P20618 Proteasome component C5 84.91% 90.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.28% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.55% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.48% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.19% 92.62%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.05% 95.78%

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.
Begonia glabra

Cross-Links

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PubChem 73197236
LOTUS LTS0035135
wikiData Q105343059