PlantaeDB Logo
Login Sign-up

7-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)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 aaab4ee3-fa90-405b-bb92-5eadfd7bbb5e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H42O19/c1-12-23(38)26(41)29(44)32(48-12)47-11-21-25(40)28(43)31(53-33-30(45)27(42)24(39)20(10-35)51-33)34(52-21)49-15-7-16(36)22-17(37)9-18(50-19(22)8-15)13-3-5-14(46-2)6-4-13/h3-9,12,20-21,23-36,38-45H,10-11H2,1-2H3
InChI Key LKUZZIAXQNAIHP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H42O19
Molecular Weight 754.70 g/mol
Exact Mass 754.23202911 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -2.97
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6104 61.04%
Caco-2 - 0.8898 88.98%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6400 64.00%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.9027 90.27%
OATP1B3 inhibitior + 0.9734 97.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7130 71.30%
P-glycoprotein inhibitior - 0.6036 60.36%
P-glycoprotein substrate + 0.6482 64.82%
CYP3A4 substrate + 0.6322 63.22%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.9320 93.20%
CYP2C19 inhibition - 0.9270 92.70%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition + 0.6923 69.23%
CYP inhibitory promiscuity - 0.7366 73.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.8448 84.48%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis - 0.6064 60.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7693 76.93%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9392 93.92%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9300 93.00%
Acute Oral Toxicity (c) III 0.7328 73.28%
Estrogen receptor binding + 0.8434 84.34%
Androgen receptor binding + 0.5803 58.03%
Thyroid receptor binding + 0.5349 53.49%
Glucocorticoid receptor binding + 0.5785 57.85%
Aromatase binding + 0.5506 55.06%
PPAR gamma + 0.7278 72.78%
Honey bee toxicity - 0.7022 70.22%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6532 65.32%

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 99.76% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.65% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.81% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.75% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.45% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.36% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.27% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.50% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.35% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 88.21% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.56% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.17% 81.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.20% 99.17%
CHEMBL3194 P02766 Transthyretin 84.83% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.15% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.05% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.96% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.01% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.50% 96.21%

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.
Robinia pseudoacacia

Cross-Links

Top
PubChem 72789000
LOTUS LTS0136573
wikiData Q105153296