PlantaeDB Logo
Login Sign-up

3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)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 3e9df818-c504-4b3a-8051-9f1a81a21020
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)OC6C(C(C(CO6)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)OC6C(C(C(CO6)O)O)O
InChI InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-38-30(48)27(45)25(43)22(12-39)54-38)11-19(40)23-26(44)35(33(55-34(18)23)16-6-8-17(50-4)9-7-16)57-37-31(49)28(46)32(15(3)52-37)56-36-29(47)24(42)20(41)13-51-36/h5-9,11,15,20,22,24-25,27-32,36-43,45-49H,10,12-13H2,1-4H3
InChI Key JPSGKKBWCDWJSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H48O19
Molecular Weight 808.80 g/mol
Exact Mass 808.27897930 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.47
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8517 85.17%
Caco-2 - 0.9152 91.52%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5827 58.27%
OATP2B1 inhibitior - 0.5795 57.95%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8994 89.94%
P-glycoprotein inhibitior + 0.6577 65.77%
P-glycoprotein substrate + 0.6228 62.28%
CYP3A4 substrate + 0.6956 69.56%
CYP2C9 substrate - 0.8387 83.87%
CYP2D6 substrate - 0.8462 84.62%
CYP3A4 inhibition - 0.9509 95.09%
CYP2C9 inhibition - 0.8184 81.84%
CYP2C19 inhibition - 0.7492 74.92%
CYP2D6 inhibition - 0.8313 83.13%
CYP1A2 inhibition - 0.7718 77.18%
CYP2C8 inhibition + 0.6843 68.43%
CYP inhibitory promiscuity - 0.7704 77.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7219 72.19%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.8033 80.33%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis + 0.5072 50.72%
Human Ether-a-go-go-Related Gene inhibition + 0.7634 76.34%
Micronuclear - 0.5167 51.67%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.8573 85.73%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8965 89.65%
Acute Oral Toxicity (c) III 0.6514 65.14%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.6510 65.10%
Thyroid receptor binding + 0.5504 55.04%
Glucocorticoid receptor binding + 0.6149 61.49%
Aromatase binding + 0.5583 55.83%
PPAR gamma + 0.7226 72.26%
Honey bee toxicity - 0.6775 67.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9413 94.13%

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 99.93% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.70% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.35% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.54% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.90% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 93.76% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.35% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.77% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.72% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.98% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 90.93% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.89% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.49% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.69% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.64% 92.94%
CHEMBL4208 P20618 Proteasome component C5 87.73% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.68% 95.83%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.26% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.06% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.36% 99.23%

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.
Epimedium wushanense

Cross-Links

Top
PubChem 14704537
LOTUS LTS0117043
wikiData Q105133125