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[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

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 96b28d3c-cebe-4f45-8dce-fe4724d195b0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C=CC7=CC=C(C=C7)O)OC(=O)C=CC8=CC(=C(C=C8)OC9C(C(C(C(O9)CO)O)O)O)OC)O)O)O
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)/C=C/C7=CC=C(C=C7)O)OC(=O)/C=C/C8=CC(=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)O)O
InChI InChI=1S/C67H78O35/c1-31(71)89-28-43-50(79)54(83)57(86)65(95-43)98-59-58(97-47(76)23-15-34-12-20-38(39(24-34)88-2)92-63-55(84)52(81)48(77)40(25-68)93-63)44(29-90-45(74)21-13-32-8-16-36(72)17-9-32)96-66(60(59)99-64-56(85)53(82)49(78)41(26-69)94-64)102-67(30-91-46(75)22-14-33-10-18-37(73)19-11-33)61(51(80)42(27-70)101-67)100-62(87)35-6-4-3-5-7-35/h3-24,40-44,48-61,63-66,68-70,72-73,77-86H,25-30H2,1-2H3/b21-13+,22-14+,23-15+/t40-,41-,42-,43-,44-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57-,58-,59+,60-,61+,63-,64+,65+,66-,67+/m1/s1
InChI Key YQPXAOVMGGKAPD-WTOFRTNLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H78O35
Molecular Weight 1443.30 g/mol
Exact Mass 1442.4323642 g/mol
Topological Polar Surface Area (TPSA) 527.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -3.92
H-Bond Acceptor 35
H-Bond Donor 15
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6889 68.89%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7168 71.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8094 80.94%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8639 86.39%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6564 65.64%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition - 0.8250 82.50%
CYP2C9 inhibition - 0.8579 85.79%
CYP2C19 inhibition - 0.8248 82.48%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.8757 87.57%
CYP2C8 inhibition + 0.8891 88.91%
CYP inhibitory promiscuity - 0.7799 77.99%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7070 70.70%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.8378 83.78%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7897 78.97%
Micronuclear - 0.5626 56.26%
Hepatotoxicity - 0.8341 83.41%
skin sensitisation - 0.8218 82.18%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7272 72.72%
Acute Oral Toxicity (c) III 0.6242 62.42%
Estrogen receptor binding + 0.7410 74.10%
Androgen receptor binding + 0.7523 75.23%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding + 0.7047 70.47%
Aromatase binding + 0.5860 58.60%
PPAR gamma + 0.7914 79.14%
Honey bee toxicity - 0.6248 62.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9651 96.51%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.27% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 98.13% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.84% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.83% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.79% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.35% 89.44%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.41% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.97% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.76% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.33% 95.50%
CHEMBL4208 P20618 Proteasome component C5 87.80% 90.00%
CHEMBL3194 P02766 Transthyretin 86.97% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 86.80% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.56% 94.73%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.18% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.90% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 85.49% 92.50%
CHEMBL2535 P11166 Glucose transporter 84.32% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.21% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.08% 91.07%
CHEMBL5028 O14672 ADAM10 82.78% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.50% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101938830
LOTUS LTS0044738
wikiData Q105352466