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(1R,3S,5R,6R,7S,10E,11E,15R,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,3-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione

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 e802aaaa-6058-4c61-9c9c-1d4893af490a
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name (1R,3S,5R,6R,7S,10E,11E,15R,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,3-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione
SMILES (Canonical) COC1=CC(=CC(=C1O)OC)C=C2C(=CC3=C(C(=C(C=C3)O)OC)OC)C(=O)OC4C(C(OC4(OC5C(C(C(C(O5)COC2=O)O)O)O)CO)CO)O
SMILES (Isomeric) COC1=CC(=CC(=C1O)OC)/C=C/2\C(=C/C3=C(C(=C(C=C3)O)OC)OC)\C(=O)O[C@H]4[C@@H]([C@H](O[C@]4(O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC2=O)O)O)O)CO)CO)O
InChI InChI=1S/C34H40O19/c1-45-19-8-14(9-20(46-2)23(19)38)7-16-17(10-15-5-6-18(37)29(48-4)28(15)47-3)32(44)51-30-25(40)21(11-35)52-34(30,13-36)53-33-27(42)26(41)24(39)22(50-33)12-49-31(16)43/h5-10,21-22,24-27,30,33,35-42H,11-13H2,1-4H3/b16-7+,17-10+/t21-,22-,24-,25-,26+,27-,30+,33-,34+/m1/s1
InChI Key LLTOGOAEYIUMEC-JFIIJANGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O19
Molecular Weight 752.70 g/mol
Exact Mass 752.21637904 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.67
H-Bond Acceptor 19
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,5R,6R,7S,10E,11E,15R,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,3-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5686 56.86%
Caco-2 - 0.8832 88.32%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6426 64.26%
OATP2B1 inhibitior - 0.5814 58.14%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9077 90.77%
P-glycoprotein inhibitior + 0.6889 68.89%
P-glycoprotein substrate + 0.5616 56.16%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8363 83.63%
CYP3A4 inhibition - 0.8743 87.43%
CYP2C9 inhibition - 0.8129 81.29%
CYP2C19 inhibition - 0.7287 72.87%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.8441 84.41%
CYP2C8 inhibition + 0.6872 68.72%
CYP inhibitory promiscuity - 0.6972 69.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6264 62.64%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.8071 80.71%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7717 77.17%
Micronuclear + 0.5174 51.74%
Hepatotoxicity - 0.5966 59.66%
skin sensitisation - 0.7974 79.74%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5950 59.50%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.8212 82.12%
Androgen receptor binding + 0.6210 62.10%
Thyroid receptor binding + 0.5449 54.49%
Glucocorticoid receptor binding + 0.7337 73.37%
Aromatase binding + 0.6059 60.59%
PPAR gamma + 0.6851 68.51%
Honey bee toxicity - 0.6842 68.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9624 96.24%

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 99.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.14% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.01% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.91% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.26% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 94.72% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.63% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.63% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.30% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.89% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.73% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.28% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 84.00% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.44% 97.09%
CHEMBL5028 O14672 ADAM10 81.26% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.06% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.97% 94.80%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.61% 98.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.57% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.24% 99.17%

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.
Polygala arillata

Cross-Links

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PubChem 11968498
LOTUS LTS0038372
wikiData Q105153718