[4,5-Dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxyoxan-3-yl] 3-phenylprop-2-enoate

Details

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Internal ID 8464df03-f4c2-4cb9-bf9d-5da21ddc1475
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxyoxan-3-yl] 3-phenylprop-2-enoate
SMILES (Canonical) CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C34H38O16/c1-15-10-20(46-33-29(44)27(42)25(40)21(13-35)47-33)30(31-24(15)19(38)12-18(45-31)11-16(2)37)50-34-32(28(43)26(41)22(14-36)48-34)49-23(39)9-8-17-6-4-3-5-7-17/h3-10,12,21-22,25-29,32-36,40-44H,11,13-14H2,1-2H3
InChI Key ZALNJSCENUBFBM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38O16
Molecular Weight 702.70 g/mol
Exact Mass 702.21598512 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.15
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxyoxan-3-yl] 3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5852 58.52%
Caco-2 - 0.8933 89.33%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5433 54.33%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8641 86.41%
OATP1B3 inhibitior + 0.9682 96.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8585 85.85%
P-glycoprotein inhibitior + 0.6496 64.96%
P-glycoprotein substrate - 0.5598 55.98%
CYP3A4 substrate + 0.6493 64.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8764 87.64%
CYP3A4 inhibition - 0.8902 89.02%
CYP2C9 inhibition - 0.8884 88.84%
CYP2C19 inhibition - 0.8653 86.53%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.8627 86.27%
CYP2C8 inhibition + 0.7497 74.97%
CYP inhibitory promiscuity - 0.8336 83.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6749 67.49%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.8450 84.50%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7318 73.18%
Micronuclear + 0.5374 53.74%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8594 85.94%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9402 94.02%
Acute Oral Toxicity (c) III 0.5942 59.42%
Estrogen receptor binding + 0.8511 85.11%
Androgen receptor binding + 0.7122 71.22%
Thyroid receptor binding - 0.5100 51.00%
Glucocorticoid receptor binding + 0.6646 66.46%
Aromatase binding - 0.5128 51.28%
PPAR gamma + 0.6990 69.90%
Honey bee toxicity - 0.7282 72.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9648 96.48%

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 98.60% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.70% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.02% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.60% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.52% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 94.30% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.43% 95.50%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.58% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.70% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.45% 89.34%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.18% 93.00%
CHEMBL5028 O14672 ADAM10 81.70% 97.50%

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.
Aloe peglerae

Cross-Links

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PubChem 163057120
LOTUS LTS0164682
wikiData Q105369930