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[3-Hydroxy-5-[7-[[1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxypentadeca-11,13-dienyl]phenyl] hydrogen sulfate

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 f53143b1-0954-41c5-b4fe-a462351ea9d1
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
IUPAC Name [3-hydroxy-5-[7-[[1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxypentadeca-11,13-dienyl]phenyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChI Key PYYRTLQGPPHIPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O18S6
Molecular Weight 1047.30 g/mol
Exact Mass 1046.2260422 g/mol
Topological Polar Surface Area (TPSA) 379.00 Ų
XlogP 9.70
Atomic LogP (AlogP) 9.47
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-5-[7-[[1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxypentadeca-11,13-dienyl]phenyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9165 91.65%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5768 57.68%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9308 93.08%
P-glycoprotein inhibitior + 0.7584 75.84%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6664 66.64%
CYP2C9 substrate - 0.6019 60.19%
CYP2D6 substrate - 0.7923 79.23%
CYP3A4 inhibition - 0.8349 83.49%
CYP2C9 inhibition - 0.7126 71.26%
CYP2C19 inhibition - 0.6194 61.94%
CYP2D6 inhibition - 0.8584 85.84%
CYP1A2 inhibition - 0.7324 73.24%
CYP2C8 inhibition + 0.5499 54.99%
CYP inhibitory promiscuity + 0.5320 53.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.6996 69.96%
Carcinogenicity (trinary) Non-required 0.6386 63.86%
Eye corrosion - 0.9129 91.29%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7531 75.31%
Skin corrosion - 0.7818 78.18%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7477 74.77%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5088 50.88%
skin sensitisation - 0.7488 74.88%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5409 54.09%
Acute Oral Toxicity (c) III 0.6863 68.63%
Estrogen receptor binding + 0.7962 79.62%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding + 0.5248 52.48%
Glucocorticoid receptor binding + 0.6133 61.33%
Aromatase binding + 0.5439 54.39%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.6928 69.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.29% 85.31%
CHEMBL3401 O75469 Pregnane X receptor 96.91% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.28% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.14% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.29% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.56% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.32% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.29% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.07% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 84.82% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.11% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.77% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 83.23% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.02% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.47% 97.29%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.80% 86.92%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.44% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73837339
LOTUS LTS0175215
wikiData Q105216884