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Hexandraside C

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 b92816cd-a3b3-4bab-bc7a-f9c65911872f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)O)O)O)O)O)O
InChI InChI=1S/C43H56O24/c1-14(2)4-9-18-20(60-43-38(30(54)26(50)22(13-45)62-43)65-40-32(56)27(51)25(49)21(12-44)61-40)11-10-19-24(48)36(34(63-35(18)19)16-5-7-17(46)8-6-16)64-42-37(29(53)23(47)15(3)59-42)66-41-33(57)28(52)31(55)39(58)67-41/h4-8,10-11,15,21-23,25-33,37-47,49-58H,9,12-13H2,1-3H3
InChI Key OKXOYLXOYZRYCB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H56O24
Molecular Weight 956.90 g/mol
Exact Mass 956.31615265 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -4.33
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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137218-01-0
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-beta-D-xylopyranosyl-alpha-L-mannopyranosyl)oxy)-7-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-
Des-O-methyl-anhydroicaritin 3-O-xylopyranosyl(1-2)-rhamnopyranoside-7-O-glucopyranosyl(1-2)-glucopyranoside
CHEBI:186435

2D Structure

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2D Structure of Hexandraside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8270 82.70%
Caco-2 - 0.9029 90.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7165 71.65%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.8724 87.24%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9181 91.81%
P-glycoprotein inhibitior + 0.6764 67.64%
P-glycoprotein substrate + 0.6062 60.62%
CYP3A4 substrate + 0.6840 68.40%
CYP2C9 substrate - 0.8199 81.99%
CYP2D6 substrate - 0.8402 84.02%
CYP3A4 inhibition - 0.9654 96.54%
CYP2C9 inhibition - 0.7450 74.50%
CYP2C19 inhibition - 0.6833 68.33%
CYP2D6 inhibition - 0.8628 86.28%
CYP1A2 inhibition - 0.7150 71.50%
CYP2C8 inhibition + 0.7495 74.95%
CYP inhibitory promiscuity - 0.5448 54.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7286 72.86%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.8095 80.95%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7773 77.73%
Micronuclear - 0.5567 55.67%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8576 85.76%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7050 70.50%
Acute Oral Toxicity (c) III 0.6196 61.96%
Estrogen receptor binding + 0.8369 83.69%
Androgen receptor binding + 0.6941 69.41%
Thyroid receptor binding + 0.5506 55.06%
Glucocorticoid receptor binding + 0.6186 61.86%
Aromatase binding + 0.5492 54.92%
PPAR gamma + 0.7469 74.69%
Honey bee toxicity - 0.6581 65.81%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9788 97.88%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.32% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.31% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 98.74% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.52% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.78% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.26% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 92.80% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.19% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.74% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.28% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 89.87% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.07% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.58% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.98% 97.36%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.03% 93.10%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.67% 95.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.36% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.18% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.44% 99.23%

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.
Vancouveria hexandra

Cross-Links

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PubChem 3083261
LOTUS LTS0186453
wikiData Q105193812