PlantaeDB Logo
Login Sign-up

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-methyl-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

Top
Internal ID 72ecb3ab-e7f2-4afd-9d27-ed0b7e0de16f
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-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES (Canonical) CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)C4C(C(C(C(O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)C6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI InChI=1S/C38H42O17/c1-12-4-15(8-19(44)24-13(2)6-17(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)54-37)26(16(41)5-12)21-9-20(45)25-14(3)7-18(43)28(36(25)53-21)38-35(52)33(50)30(47)23(11-40)55-38/h4-7,9,22-23,29-30,32-35,37-43,46-52H,8,10-11H2,1-3H3/t22-,23-,29-,30-,32+,33+,34-,35-,37+,38+/m1/s1
InChI Key LURGPPFQSQJXCY-JRHMCTETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H42O17
Molecular Weight 770.70 g/mol
Exact Mass 770.24219987 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.34
H-Bond Acceptor 17
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4764 47.64%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5988 59.88%
OATP2B1 inhibitior - 0.5746 57.46%
OATP1B1 inhibitior + 0.7932 79.32%
OATP1B3 inhibitior + 0.9628 96.28%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8964 89.64%
P-glycoprotein inhibitior + 0.6663 66.63%
P-glycoprotein substrate - 0.6351 63.51%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate - 0.5891 58.91%
CYP2D6 substrate - 0.8384 83.84%
CYP3A4 inhibition - 0.8930 89.30%
CYP2C9 inhibition - 0.8618 86.18%
CYP2C19 inhibition - 0.9119 91.19%
CYP2D6 inhibition - 0.9694 96.94%
CYP1A2 inhibition - 0.8320 83.20%
CYP2C8 inhibition + 0.6080 60.80%
CYP inhibitory promiscuity - 0.8499 84.99%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6932 69.32%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.8405 84.05%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis + 0.5491 54.91%
Human Ether-a-go-go-Related Gene inhibition + 0.8629 86.29%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6718 67.18%
Acute Oral Toxicity (c) III 0.5553 55.53%
Estrogen receptor binding + 0.8125 81.25%
Androgen receptor binding + 0.7005 70.05%
Thyroid receptor binding - 0.5090 50.90%
Glucocorticoid receptor binding + 0.5931 59.31%
Aromatase binding + 0.5864 58.64%
PPAR gamma + 0.6932 69.32%
Honey bee toxicity - 0.8184 81.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.7986 79.86%

Targets

Top

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 99.63% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.44% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 96.27% 94.73%
CHEMBL2581 P07339 Cathepsin D 96.08% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.62% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.26% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.75% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.60% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.80% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.15% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.88% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.39% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.34% 93.65%
CHEMBL4530 P00488 Coagulation factor XIII 83.03% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.65% 86.33%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 11136473
NPASS NPC31252