2-Hydroxyl-3-pyrenocine-thiopropanoic acid

Details

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Internal ID 691e1af0-e172-477e-adf0-eb1d7e2ade87
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
IUPAC Name 2-hydroxy-3-[(2S)-4-(4-methoxy-2-methyl-6-oxopyran-3-yl)-4-oxobutan-2-yl]sulfanylpropanoic acid
SMILES (Canonical) CC1=C(C(=CC(=O)O1)OC)C(=O)CC(C)SCC(C(=O)O)O
SMILES (Isomeric) CC1=C(C(=CC(=O)O1)OC)C(=O)C[C@H](C)SCC(C(=O)O)O
InChI InChI=1S/C14H18O7S/c1-7(22-6-10(16)14(18)19)4-9(15)13-8(2)21-12(17)5-11(13)20-3/h5,7,10,16H,4,6H2,1-3H3,(H,18,19)/t7-,10?/m0/s1
InChI Key CCLCLVVAVVAADP-BYDSUWOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H18O7S
Molecular Weight 330.36 g/mol
Exact Mass 330.07732408 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Hydroxyl-3-pyrenocine-thiopropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8140 81.40%
Caco-2 - 0.6363 63.63%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7027 70.27%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8432 84.32%
OATP1B3 inhibitior + 0.8716 87.16%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7650 76.50%
P-glycoprotein inhibitior - 0.9291 92.91%
P-glycoprotein substrate - 0.7422 74.22%
CYP3A4 substrate - 0.5149 51.49%
CYP2C9 substrate - 0.5850 58.50%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8311 83.11%
CYP2C9 inhibition - 0.9391 93.91%
CYP2C19 inhibition - 0.8791 87.91%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.6653 66.53%
CYP2C8 inhibition - 0.7584 75.84%
CYP inhibitory promiscuity - 0.9860 98.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7269 72.69%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.8173 81.73%
Skin corrosion - 0.9527 95.27%
Ames mutagenesis - 0.6532 65.32%
Human Ether-a-go-go-Related Gene inhibition - 0.6235 62.35%
Micronuclear - 0.5845 58.45%
Hepatotoxicity + 0.5409 54.09%
skin sensitisation - 0.7866 78.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6363 63.63%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6216 62.16%
Acute Oral Toxicity (c) III 0.6233 62.33%
Estrogen receptor binding - 0.5608 56.08%
Androgen receptor binding + 0.6640 66.40%
Thyroid receptor binding - 0.5929 59.29%
Glucocorticoid receptor binding + 0.6506 65.06%
Aromatase binding - 0.7095 70.95%
PPAR gamma - 0.5066 50.66%
Honey bee toxicity - 0.8724 87.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.9749 97.49%

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 96.07% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.71% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.90% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.80% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.33% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.87% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.25% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.96% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 84.49% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.84% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.58% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.60% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.60% 86.92%
CHEMBL1255126 O15151 Protein Mdm4 82.06% 90.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.49% 89.50%

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.
Salvia candicans

Cross-Links

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PubChem 146683053
LOTUS LTS0233670
wikiData Q105301154