5-Hydroxy-6-methoxy-2-methyl-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Details

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Internal ID 3063cfdf-266f-41bf-8b2b-367fbbb21db4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 5-hydroxy-6-methoxy-2-methyl-7-[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(C(=C4C(=C3)OC(=CC4=O)C)O)OC)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C)O)OC)O)O)O)O)O)O
InChI InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3
InChI Key SBMOEJYIIKODKJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H30O14
Molecular Weight 530.50 g/mol
Exact Mass 530.16355563 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.15
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-6-methoxy-2-methyl-7-[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 - 0.5647 56.47%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5852 58.52%
OATP2B1 inhibitior - 0.8506 85.06%
OATP1B1 inhibitior - 0.3520 35.20%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7086 70.86%
P-glycoprotein inhibitior - 0.7042 70.42%
P-glycoprotein substrate + 0.5272 52.72%
CYP3A4 substrate + 0.5997 59.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9234 92.34%
CYP2C9 inhibition - 0.9450 94.50%
CYP2C19 inhibition - 0.9212 92.12%
CYP2D6 inhibition - 0.8980 89.80%
CYP1A2 inhibition - 0.8390 83.90%
CYP2C8 inhibition + 0.4573 45.73%
CYP inhibitory promiscuity - 0.7934 79.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6845 68.45%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.8342 83.42%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis - 0.5464 54.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6931 69.31%
Micronuclear + 0.6592 65.92%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9295 92.95%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.9430 94.30%
Acute Oral Toxicity (c) III 0.7063 70.63%
Estrogen receptor binding + 0.7116 71.16%
Androgen receptor binding - 0.5982 59.82%
Thyroid receptor binding - 0.5052 50.52%
Glucocorticoid receptor binding + 0.5494 54.94%
Aromatase binding + 0.6002 60.02%
PPAR gamma + 0.6320 63.20%
Honey bee toxicity - 0.8199 81.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.8175 81.75%

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 99.32% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.25% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 94.70% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.03% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.30% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.08% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.34% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.53% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.95% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.32% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.29% 86.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.15% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.14% 95.64%
CHEMBL1951 P21397 Monoamine oxidase A 82.56% 91.49%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.29% 96.90%

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.
Crossosoma bigelovii

Cross-Links

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PubChem 56657654
LOTUS LTS0242275
wikiData Q105249552