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[4,5-Diacetyloxy-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-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 de6aaa20-b1a8-4deb-82f9-9de7b2e165e4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
IUPAC Name [4,5-diacetyloxy-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILES (Canonical) CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)C3=C(C=C4C(=C3OC(=O)C)C(=O)C=C(O4)C5=CC(=C(C=C5)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)C3=C(C=C4C(=C3OC(=O)C)C(=O)C=C(O4)C5=CC(=C(C=C5)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C46H48O25/c1-18(47)60-30-12-11-28(13-32(30)61-19(2)48)31-14-29(57)37-33(70-31)15-34(62-20(3)49)38(41(37)66-24(7)53)42-44(68-26(9)55)43(67-25(8)54)39(64-22(5)51)36(71-42)17-59-46-45(69-27(10)56)40(65-23(6)52)35(16-58-46)63-21(4)50/h11-15,35-36,39-40,42-46H,16-17H2,1-10H3
InChI Key BJRTVJQJQNTIJQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H48O25
Molecular Weight 1000.90 g/mol
Exact Mass 1000.24846701 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 25
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 [4,5-Diacetyloxy-6-[[3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-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 + 0.9473 94.73%
Caco-2 - 0.8521 85.21%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8172 81.72%
OATP2B1 inhibitior - 0.5636 56.36%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.8803 88.03%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9875 98.75%
P-glycoprotein inhibitior + 0.8045 80.45%
P-glycoprotein substrate + 0.5628 56.28%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8670 86.70%
CYP2C9 inhibition - 0.5506 55.06%
CYP2C19 inhibition - 0.5548 55.48%
CYP2D6 inhibition - 0.9729 97.29%
CYP1A2 inhibition - 0.6714 67.14%
CYP2C8 inhibition + 0.7518 75.18%
CYP inhibitory promiscuity + 0.6596 65.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6478 64.78%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.8953 89.53%
Skin corrosion - 0.9751 97.51%
Ames mutagenesis + 0.5336 53.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8270 82.70%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.7444 74.44%
skin sensitisation - 0.8298 82.98%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8977 89.77%
Acute Oral Toxicity (c) III 0.6150 61.50%
Estrogen receptor binding + 0.8129 81.29%
Androgen receptor binding + 0.7961 79.61%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding + 0.6620 66.20%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.6802 68.02%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9713 97.13%

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
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.84% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.82% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.51% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.54% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.76% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.38% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.99% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.17% 86.92%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.97% 97.28%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.84% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.39% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 84.28% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.77% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.30% 96.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.32% 95.78%
CHEMBL340 P08684 Cytochrome P450 3A4 80.81% 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.
Swertia perennis

Cross-Links

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PubChem 163021352
LOTUS LTS0014227
wikiData Q104937329