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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-methyloxan-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 0e987c6a-2d7c-4c61-a791-b28ea537f72d
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-methyloxan-2-yl)oxychromen-4-one
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)OC)O)OC)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)OC)O)OC)O)O)O
InChI InChI=1S/C29H34O17/c1-9-18(32)22(36)24(38)28(42-9)46-27-21(35)17-12(31)6-11(43-29-25(39)23(37)20(34)16(8-30)45-29)7-13(17)44-26(27)10-4-14(40-2)19(33)15(5-10)41-3/h4-7,9,16,18,20,22-25,28-34,36-39H,8H2,1-3H3
InChI Key YVVOJXOBWWQZIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O17
Molecular Weight 654.60 g/mol
Exact Mass 654.17959961 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.73
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

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-methyloxan-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 - 0.5088 50.88%
Caco-2 - 0.9006 90.06%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6030 60.30%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8969 89.69%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6593 65.93%
P-glycoprotein inhibitior - 0.4609 46.09%
P-glycoprotein substrate + 0.5306 53.06%
CYP3A4 substrate + 0.6244 62.44%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9371 93.71%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9438 94.38%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9134 91.34%
CYP2C8 inhibition + 0.7166 71.66%
CYP inhibitory promiscuity - 0.7474 74.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7050 70.50%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.8406 84.06%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.5001 50.01%
Human Ether-a-go-go-Related Gene inhibition + 0.6529 65.29%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation - 0.9409 94.09%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8917 89.17%
Acute Oral Toxicity (c) III 0.6685 66.85%
Estrogen receptor binding + 0.7663 76.63%
Androgen receptor binding - 0.4871 48.71%
Thyroid receptor binding + 0.5385 53.85%
Glucocorticoid receptor binding + 0.6481 64.81%
Aromatase binding + 0.5228 52.28%
PPAR gamma + 0.6788 67.88%
Honey bee toxicity - 0.7401 74.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.7605 76.05%

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 99.43% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.57% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.06% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.97% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.28% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.58% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 89.39% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.75% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 87.60% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.79% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.52% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.86% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.83% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.53% 96.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.89% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.63% 92.94%
CHEMBL4208 P20618 Proteasome component C5 80.49% 90.00%
CHEMBL3194 P02766 Transthyretin 80.49% 90.71%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.11% 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.
Embelia keniensis

Cross-Links

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PubChem 162916810
LOTUS LTS0112402
wikiData Q105366066