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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] 3,4,5-triacetyloxybenzoate

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 7dda4533-a486-4357-9df1-bb545265aae5
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] 3,4,5-triacetyloxybenzoate
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)OC(=O)C)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)OC(=O)C)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/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(92-36(12)77)51(18-40)88-32(8)73)64(94-38(14)79)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(96-65(80)41-19-52(89-33(9)74)63(93-37(13)78)53(20-41)90-34(10)75)58(97-60(43)56)39-15-48(85-29(5)70)61(91-35(11)76)49(16-39)86-30(6)71/h15-22,24,54,57-59,64H,23H2,1-14H3
InChI Key XIROHVIWMDGOFO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H58O32
Molecular Weight 1351.10 g/mol
Exact Mass 1350.2911197 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 32
H-Bond Donor 0
Rotatable Bonds 19

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] 3,4,5-triacetyloxybenzoate

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 - 0.8516 85.16%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7317 73.17%
OATP2B1 inhibitior + 0.5746 57.46%
OATP1B1 inhibitior + 0.8473 84.73%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.8012 80.12%
P-glycoprotein substrate - 0.5091 50.91%
CYP3A4 substrate + 0.6703 67.03%
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 + 0.6941 69.41%
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 - 0.8989 89.89%
Skin irritation - 0.8130 81.30%
Skin corrosion - 0.9710 97.10%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8304 83.04%
Micronuclear + 0.7359 73.59%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9088 90.88%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.5683 56.83%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.5921 59.21%
Glucocorticoid receptor binding + 0.7785 77.85%
Aromatase binding + 0.6580 65.80%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.6957 69.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.64% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.52% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 91.57% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.03% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.77% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.64% 90.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.37% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.93% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.07% 94.80%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.04% 83.00%
CHEMBL2535 P11166 Glucose transporter 82.83% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.32% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.70% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.14% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.07% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.97% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.76% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.38% 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 163024852
LOTUS LTS0268773
wikiData Q105328706