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[6-[4,5-Dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

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 3fba6f53-e0c3-4b0b-a6d2-4b7dfe4bdbc1
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)OC6C(C(C(C(O6)COC(=O)C(C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)OC6C(C(C(C(O6)COC(=O)C(C)C)O)O)O
InChI InChI=1S/C37H46O21/c1-12(2)34(50)51-11-20-23(42)26(45)29(48)37(56-20)57-31-13(3)52-35(30(49)27(31)46)58-33-24(43)21-17(40)8-16(53-36-28(47)25(44)22(41)19(10-38)55-36)9-18(21)54-32(33)14-4-6-15(39)7-5-14/h4-9,12-13,19-20,22-23,25-31,35-42,44-49H,10-11H2,1-3H3
InChI Key QUSSIWTUDNZHMF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H46O21
Molecular Weight 826.70 g/mol
Exact Mass 826.25315847 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -2.71
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4,5-Dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5614 56.14%
Caco-2 - 0.8853 88.53%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6933 69.33%
OATP2B1 inhibitior - 0.5746 57.46%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7363 73.63%
P-glycoprotein inhibitior + 0.6573 65.73%
P-glycoprotein substrate + 0.5346 53.46%
CYP3A4 substrate + 0.6714 67.14%
CYP2C9 substrate + 0.5586 55.86%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.9368 93.68%
CYP2C9 inhibition - 0.7897 78.97%
CYP2C19 inhibition - 0.8842 88.42%
CYP2D6 inhibition - 0.9603 96.03%
CYP1A2 inhibition - 0.8523 85.23%
CYP2C8 inhibition + 0.7499 74.99%
CYP inhibitory promiscuity - 0.8211 82.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6805 68.05%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.8628 86.28%
Skin corrosion - 0.9584 95.84%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7624 76.24%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.7696 76.96%
skin sensitisation - 0.9126 91.26%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8953 89.53%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.6453 64.53%
Thyroid receptor binding + 0.5515 55.15%
Glucocorticoid receptor binding + 0.6540 65.40%
Aromatase binding + 0.5320 53.20%
PPAR gamma + 0.7520 75.20%
Honey bee toxicity - 0.6918 69.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9203 92.03%

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 99.53% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.32% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.78% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.28% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.72% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.57% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.38% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.12% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 93.00% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.73% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.09% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.90% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.01% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.69% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.17% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.12% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.80% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.52% 86.92%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.99% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.38% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.36% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.99% 97.36%
CHEMBL220 P22303 Acetylcholinesterase 80.99% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.57% 93.10%

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.
Sinocrassula indica

Cross-Links

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PubChem 162872316
LOTUS LTS0060199
wikiData Q105228408