PlantaeDB Logo
Login Sign-up

5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-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 78fbd6b5-1d1a-4732-87a5-87cfe3f9acbe
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O21/c1-10-18(38)22(42)25(45)32(50-10)49-9-16-20(40)24(44)26(46)33(53-16)51-14-7-13(37)17-21(41)31(55-34-27(47)23(43)19(39)15(8-35)52-34)28(54-30(17)29(14)48-2)11-3-5-12(36)6-4-11/h3-7,10,15-16,18-20,22-27,32-40,42-47H,8-9H2,1-2H3/t10-,15+,16+,18-,19+,20+,22+,23-,24-,25+,26+,27+,32+,33+,34-/m0/s1
InChI Key ISUXZWBCYABOBF-RNZOSBSJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H42O21
Molecular Weight 786.70 g/mol
Exact Mass 786.22185834 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.91
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5623 56.23%
Caco-2 - 0.8985 89.85%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior + 0.9748 97.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8916 89.16%
P-glycoprotein inhibitior - 0.4572 45.72%
P-glycoprotein substrate + 0.5933 59.33%
CYP3A4 substrate + 0.6335 63.35%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.7515 75.15%
CYP inhibitory promiscuity - 0.7113 71.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.8442 84.42%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7772 77.72%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9340 93.40%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7263 72.63%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.5684 56.84%
Thyroid receptor binding - 0.5152 51.52%
Glucocorticoid receptor binding + 0.5716 57.16%
Aromatase binding + 0.5436 54.36%
PPAR gamma + 0.7093 70.93%
Honey bee toxicity - 0.7483 74.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6049 60.49%
Fish aquatic toxicity + 0.7167 71.67%

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 99.60% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.56% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.12% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.59% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.92% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.85% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.94% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.28% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.64% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.30% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.29% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.09% 95.89%
CHEMBL3194 P02766 Transthyretin 82.93% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.08% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.42% 97.09%

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.
Ephedra alata
Salvia miltiorrhiza

Cross-Links

Top
PubChem 21676296
LOTUS LTS0110547
wikiData Q105163735