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2-[2-[2-[2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

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 df7e2e60-09f4-484b-b3f9-d73266d4b080
Taxonomy Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
IUPAC Name 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H42O18/c1-12-4-14(7-17(43)24-13(2)6-16(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)55-37)25(15(41)5-12)21-9-18(44)26-20(53-3)8-19(45)28(36(26)54-21)38-35(52)33(50)30(47)23(11-40)56-38/h4-6,8-9,22-23,29-30,32-35,37-42,45-52H,7,10-11H2,1-3H3/t22-,23-,29-,30-,32+,33+,34-,35-,37+,38+/m1/s1
InChI Key BYRCVAGHSYRCPJ-JRHMCTETSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42O18
Molecular Weight 786.70 g/mol
Exact Mass 786.23711449 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.64
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5169 51.69%
Caco-2 - 0.8814 88.14%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5496 54.96%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8008 80.08%
OATP1B3 inhibitior + 0.9678 96.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9373 93.73%
P-glycoprotein inhibitior + 0.6749 67.49%
P-glycoprotein substrate - 0.5483 54.83%
CYP3A4 substrate + 0.6685 66.85%
CYP2C9 substrate - 0.5978 59.78%
CYP2D6 substrate - 0.8275 82.75%
CYP3A4 inhibition - 0.8765 87.65%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.8767 87.67%
CYP2D6 inhibition - 0.9553 95.53%
CYP1A2 inhibition - 0.8655 86.55%
CYP2C8 inhibition + 0.7146 71.46%
CYP inhibitory promiscuity - 0.7852 78.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7003 70.03%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.8514 85.14%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis + 0.5291 52.91%
Human Ether-a-go-go-Related Gene inhibition + 0.8695 86.95%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9069 90.69%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6641 66.41%
Acute Oral Toxicity (c) III 0.6390 63.90%
Estrogen receptor binding + 0.8231 82.31%
Androgen receptor binding + 0.6831 68.31%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6036 60.36%
Aromatase binding + 0.5975 59.75%
PPAR gamma + 0.6905 69.05%
Honey bee toxicity - 0.7531 75.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.6936 69.36%

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 99.68% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.06% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.52% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.30% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 92.87% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.12% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.12% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.72% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.70% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.38% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.99% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.43% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.49% 96.00%
CHEMBL220 P22303 Acetylcholinesterase 83.49% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.00% 91.07%
CHEMBL4208 P20618 Proteasome component C5 81.83% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.08% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.85% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.55% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 80.46% 83.82%

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 ferox

Cross-Links

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PubChem 101221119
LOTUS LTS0046002
wikiData Q104949757