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[6-[[8,20-Dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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 88c477ab-5d91-4d7c-aed8-9b6eda4501d1
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [6-[[8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2(C3C(C(O2)COC(=O)C4=CC5=CC(=C(C(=C5C(C4C(=O)O3)C6=CC=C(C=C6)O)OC)O)OC)O)CO)O)O)O
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2(C3C(C(O2)COC(=O)C4=CC5=CC(=C(C(=C5C(C4C(=O)O3)C6=CC=C(C=C6)O)OC)O)OC)O)CO)O)O)O
InChI InChI=1S/C34H38O18/c1-13(36)47-10-19-24(38)27(41)28(42)33(49-19)52-34(12-35)30-26(40)20(51-34)11-48-31(43)17-8-15-9-18(45-2)25(39)29(46-3)22(15)21(23(17)32(44)50-30)14-4-6-16(37)7-5-14/h4-9,19-21,23-24,26-28,30,33,35,37-42H,10-12H2,1-3H3
InChI Key SRNQCBWVXAEHOG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38O18
Molecular Weight 734.70 g/mol
Exact Mass 734.20581436 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[8,20-Dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8050 80.50%
Caco-2 - 0.8867 88.67%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7365 73.65%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.8085 80.85%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8084 80.84%
P-glycoprotein inhibitior + 0.6459 64.59%
P-glycoprotein substrate + 0.6471 64.71%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8885 88.85%
CYP2C9 inhibition - 0.7832 78.32%
CYP2C19 inhibition - 0.7695 76.95%
CYP2D6 inhibition - 0.9229 92.29%
CYP1A2 inhibition - 0.8417 84.17%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity - 0.6977 69.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6371 63.71%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.7813 78.13%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis + 0.5309 53.09%
Human Ether-a-go-go-Related Gene inhibition + 0.7117 71.17%
Micronuclear + 0.5374 53.74%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8719 87.19%
Acute Oral Toxicity (c) I 0.3947 39.47%
Estrogen receptor binding + 0.8750 87.50%
Androgen receptor binding + 0.7146 71.46%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.7236 72.36%
Aromatase binding + 0.6303 63.03%
PPAR gamma + 0.7694 76.94%
Honey bee toxicity - 0.6571 65.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6149 61.49%
Fish aquatic toxicity + 0.9847 98.47%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.94% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 98.01% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.65% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.72% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.48% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.71% 95.89%
CHEMBL2535 P11166 Glucose transporter 92.20% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.20% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.22% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.26% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.23% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.16% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.84% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.99% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.70% 97.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.93% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.60% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.15% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.80% 89.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.96% 89.67%
CHEMBL3524 P56524 Histone deacetylase 4 80.57% 92.97%

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.
Eritrichium splendens

Cross-Links

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PubChem 72985062
LOTUS LTS0011903
wikiData Q105259320