Isolariciresinol sulfate

Details

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Internal ID e2ce0b95-161f-4c00-95e4-6f3612c46db4
Taxonomy Lignans, neolignans and related compounds > Aryltetralin lignans
IUPAC Name [7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
SMILES (Canonical) COC1=C(C=C2C(C(C(CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
SMILES (Isomeric) COC1=C(C=C2C(C(C(CC2=C1)CO)COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)O
InChI InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)
InChI Key IHFCQBGVSIXPDS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O9S
Molecular Weight 440.50 g/mol
Exact Mass 440.11410351 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.85
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Isolariciresinol sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9397 93.97%
Caco-2 - 0.5594 55.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6123 61.23%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9098 90.98%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5743 57.43%
P-glycoprotein inhibitior - 0.5170 51.70%
P-glycoprotein substrate - 0.6087 60.87%
CYP3A4 substrate + 0.5813 58.13%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate + 0.3496 34.96%
CYP3A4 inhibition - 0.8435 84.35%
CYP2C9 inhibition - 0.6891 68.91%
CYP2C19 inhibition - 0.7060 70.60%
CYP2D6 inhibition - 0.8888 88.88%
CYP1A2 inhibition - 0.5996 59.96%
CYP2C8 inhibition + 0.5179 51.79%
CYP inhibitory promiscuity - 0.5455 54.55%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) + 0.5889 58.89%
Carcinogenicity (trinary) Non-required 0.6222 62.22%
Eye corrosion - 0.9478 94.78%
Eye irritation - 0.8579 85.79%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.8712 87.12%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4526 45.26%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6892 68.92%
skin sensitisation - 0.8218 82.18%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7569 75.69%
Acute Oral Toxicity (c) III 0.5966 59.66%
Estrogen receptor binding + 0.6579 65.79%
Androgen receptor binding + 0.6323 63.23%
Thyroid receptor binding + 0.5702 57.02%
Glucocorticoid receptor binding + 0.7789 77.89%
Aromatase binding - 0.6520 65.20%
PPAR gamma - 0.5512 55.12%
Honey bee toxicity - 0.8558 85.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9930 99.30%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.67% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.59% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.15% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.01% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.11% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.31% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.61% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.49% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.23% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.13% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.61% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.91% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.80% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.52% 86.33%

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.
Myrsine seguinii

Cross-Links

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PubChem 74087474
LOTUS LTS0090788
wikiData Q105113000