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5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(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

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Internal ID 0bee9bc9-760d-49a1-b347-ad3d62c4fcfa
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)O
InChI InChI=1S/C35H44O22/c1-10-20(38)25(43)28(46)33(52-10)51-9-18-23(41)27(45)30(48)35(56-18)57-32-24(42)19-13(37)6-12(53-34-29(47)26(44)22(40)17(8-36)55-34)7-14(19)54-31(32)11-4-15(49-2)21(39)16(5-11)50-3/h4-7,10,17-18,20,22-23,25-30,33-41,43-48H,8-9H2,1-3H3
InChI Key AKOYMFNXEITYAK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O22
Molecular Weight 816.70 g/mol
Exact Mass 816.23242303 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.90
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5613 56.13%
Caco-2 - 0.9004 90.04%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5797 57.97%
OATP2B1 inhibitior - 0.5807 58.07%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7618 76.18%
P-glycoprotein inhibitior + 0.6058 60.58%
P-glycoprotein substrate + 0.6526 65.26%
CYP3A4 substrate + 0.6343 63.43%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9607 96.07%
CYP2C9 inhibition - 0.9318 93.18%
CYP2C19 inhibition - 0.9294 92.94%
CYP2D6 inhibition - 0.9608 96.08%
CYP1A2 inhibition - 0.9319 93.19%
CYP2C8 inhibition + 0.7439 74.39%
CYP inhibitory promiscuity - 0.7425 74.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6863 68.63%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.8525 85.25%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.5364 53.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7643 76.43%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6573 65.73%
skin sensitisation - 0.9360 93.60%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8706 87.06%
Acute Oral Toxicity (c) III 0.7015 70.15%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.5284 52.84%
Thyroid receptor binding + 0.5414 54.14%
Glucocorticoid receptor binding + 0.5925 59.25%
Aromatase binding + 0.5556 55.56%
PPAR gamma + 0.7192 71.92%
Honey bee toxicity - 0.7301 73.01%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.7238 72.38%

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 99.54% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.25% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.24% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.16% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.06% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.40% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.51% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.30% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.56% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.49% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.33% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 87.87% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.74% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.03% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.83% 95.89%
CHEMBL3194 P02766 Transthyretin 81.90% 90.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.57% 95.64%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.93% 96.21%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.64% 94.03%

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.
Lathyrus aphaca

Cross-Links

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PubChem 74978334
LOTUS LTS0205920
wikiData Q104913774