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hyemaloside 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 9c4e5e9c-01d8-42c4-af92-02ea66356145
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-(4-hydroxyphenoxy)-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C40H30O23/c41-14-1-3-15(4-2-14)59-40-35(63-37(55)13-7-20(44)28(49)21(45)8-13)34(62-36(54)12-5-18(42)27(48)19(43)6-12)33-24(60-40)11-58-38(56)16-9-22(46)29(50)31(52)25(16)26-17(39(57)61-33)10-23(47)30(51)32(26)53/h1-10,24,33-35,40-53H,11H2/t24-,33-,34+,35-,40-/m1/s1
InChI Key BIUWKTLZFMHRQE-RYQQTUIDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H30O23
Molecular Weight 878.60 g/mol
Exact Mass 878.11778720 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.48
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 6

Synonyms

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CHEBI:66052
(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-13-(4-hydroxyphenoxy)-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-14,15-diyl bis(3,4,5-trihydroxybenzoate)
CHEMBL506679
Q27134562
[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-(4-hydroxyphenoxy)-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

2D Structure

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2D Structure of hyemaloside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6260 62.60%
Caco-2 - 0.8884 88.84%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior + 0.5750 57.50%
OATP1B1 inhibitior + 0.7335 73.35%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8854 88.54%
P-glycoprotein inhibitior + 0.7600 76.00%
P-glycoprotein substrate - 0.6586 65.86%
CYP3A4 substrate + 0.6519 65.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.7787 77.87%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8588 85.88%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8156 81.56%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7934 79.34%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.8056 80.56%
Thyroid receptor binding + 0.5161 51.61%
Glucocorticoid receptor binding + 0.5509 55.09%
Aromatase binding - 0.6075 60.75%
PPAR gamma + 0.7001 70.01%
Honey bee toxicity - 0.8102 81.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8919 89.19%

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 99.27% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.05% 91.49%
CHEMBL4208 P20618 Proteasome component C5 93.65% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.04% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.78% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.53% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.69% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.47% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.45% 83.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.09% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.56% 95.56%
CHEMBL3194 P02766 Transthyretin 88.00% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.02% 99.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.54% 92.67%
CHEMBL2581 P07339 Cathepsin D 83.33% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.93% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 82.87% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.76% 96.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.36% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.07% 95.64%
CHEMBL4530 P00488 Coagulation factor XIII 80.47% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.33% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.31% 97.21%

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.
Eugenia hyemalis

Cross-Links

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PubChem 25110930
LOTUS LTS0271287
wikiData Q27134562