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[(2S,3R,4S,5S,6S)-6-[3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-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 9e702c46-4487-4461-8879-92ffd356a148
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4S,5S,6S)-6-[3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H40O19/c1-11-21(39)24(42)31(53-32-26(44)22(40)18(38)10-46-32)34(47-11)52-30-23(41)20-17(37)8-16(9-19(20)51-29(30)14-4-6-15(36)7-5-14)50-33-27(45)25(43)28(12(2)48-33)49-13(3)35/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18+,21-,22-,24+,25-,26-,27-,28-,31-,32-,33-,34-/m0/s1
InChI Key RPDNKMCDJHBQTM-DBVIZESISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O19
Molecular Weight 752.70 g/mol
Exact Mass 752.21637904 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.68
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6S)-6-[3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-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 + 0.5953 59.53%
Caco-2 - 0.8988 89.88%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6084 60.84%
OATP2B1 inhibitior - 0.5688 56.88%
OATP1B1 inhibitior + 0.8965 89.65%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9383 93.83%
P-glycoprotein inhibitior + 0.6454 64.54%
P-glycoprotein substrate + 0.6485 64.85%
CYP3A4 substrate + 0.7015 70.15%
CYP2C9 substrate + 0.5319 53.19%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.9416 94.16%
CYP2C9 inhibition - 0.9599 95.99%
CYP2C19 inhibition - 0.9707 97.07%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8988 89.88%
CYP2C8 inhibition + 0.7424 74.24%
CYP inhibitory promiscuity - 0.9499 94.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6669 66.69%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.8318 83.18%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis + 0.6063 60.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7016 70.16%
Micronuclear + 0.7333 73.33%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9284 92.84%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9181 91.81%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding + 0.6477 64.77%
Thyroid receptor binding + 0.5220 52.20%
Glucocorticoid receptor binding + 0.6472 64.72%
Aromatase binding + 0.5598 55.98%
PPAR gamma + 0.7321 73.21%
Honey bee toxicity - 0.7051 70.51%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9189 91.89%

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 99.52% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.32% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.39% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.99% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.19% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.29% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.99% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.60% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.90% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 88.91% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.58% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.38% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.48% 97.36%
CHEMBL4208 P20618 Proteasome component C5 86.19% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.57% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 85.49% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.65% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.95% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.51% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.73% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.56% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.34% 90.71%

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.
Kalanchoe streptantha

Cross-Links

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PubChem 163105849
LOTUS LTS0148447
wikiData Q105242628