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[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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 a7e952c0-3ac7-42e9-be15-c14560d22519
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)OC5C(C(CO5)(CO)O)O)O
SMILES (Isomeric) C[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]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)OC5[C@@H]([C@](CO5)(CO)O)O)O
InChI InChI=1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33?,34+/m0/s1
InChI Key KAKUSAKVVYFENV-QQJCWCMXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44O19
Molecular Weight 756.70 g/mol
Exact Mass 756.24767917 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.55
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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NSC-729648

2D Structure

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2D Structure of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-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 - 0.5263 52.63%
Caco-2 - 0.8942 89.42%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8122 81.22%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9568 95.68%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7627 76.27%
P-glycoprotein inhibitior + 0.6063 60.63%
P-glycoprotein substrate + 0.5600 56.00%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.8812 88.12%
CYP2C9 inhibition - 0.8041 80.41%
CYP2C19 inhibition - 0.8473 84.73%
CYP2D6 inhibition - 0.8883 88.83%
CYP1A2 inhibition - 0.8622 86.22%
CYP2C8 inhibition + 0.7295 72.95%
CYP inhibitory promiscuity - 0.7293 72.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5562 55.62%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.8045 80.45%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7311 73.11%
Micronuclear - 0.6267 62.67%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8197 81.97%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9218 92.18%
Acute Oral Toxicity (c) III 0.7069 70.69%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding - 0.5469 54.69%
Thyroid receptor binding + 0.5518 55.18%
Glucocorticoid receptor binding + 0.5553 55.53%
Aromatase binding + 0.5740 57.40%
PPAR gamma + 0.7448 74.48%
Honey bee toxicity - 0.6660 66.60%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7829 78.29%

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 99.87% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.14% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.53% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 96.38% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.56% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.40% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.35% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 92.52% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.43% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.77% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.75% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 86.72% 94.73%
CHEMBL4208 P20618 Proteasome component C5 86.30% 90.00%
CHEMBL3194 P02766 Transthyretin 84.10% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.94% 91.19%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.78% 80.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.76% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.97% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.88% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.66% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.52% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.12% 91.03%

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.
Phyllolobium chinense

Cross-Links

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PubChem 45027866
NPASS NPC58176