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Sulfomalleicyprol

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 96d7e512-acd4-449b-a86d-e21277c251a1
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 2-(1-hydroxycyclopropyl)-4-[(E)-2-methyldec-2-enoyl]-5-oxooxolane-3-sulfonic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H28O7S/c1-3-4-5-6-7-8-9-12(2)14(19)13-15(26(22,23)24)16(25-17(13)20)18(21)10-11-18/h9,13,15-16,21H,3-8,10-11H2,1-2H3,(H,22,23,24)/b12-9+
InChI Key ZMACSVIYAVQOGA-FMIVXFBMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H28O7S
Molecular Weight 388.50 g/mol
Exact Mass 388.15557440 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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Sulphomalleicyprol
2-(1-Hydroxycyclopropyl)-4-((2E)-2-methyldec-2-enoyl)-5-oxooxolane-3-sulfonate
2-(1-Hydroxycyclopropyl)-4-((2E)-2-methyldec-2-enoyl)-5-oxooxolane-3-sulphonate
2-(1-Hydroxycyclopropyl)-4-((2E)-2-methyldec-2-enoyl)-5-oxooxolane-3-sulphonic acid
2-(1-hydroxycyclopropyl)-4-((E)-2-methyldec-2-enoyl)-5-oxooxolane-3-sulfonic acid
2-(1-Hydroxycyclopropyl)-4-[(2E)-2-methyldec-2-enoyl]-5-oxooxolane-3-sulfonate
2-(1-Hydroxycyclopropyl)-4-[(2E)-2-methyldec-2-enoyl]-5-oxooxolane-3-sulphonate
2-(1-Hydroxycyclopropyl)-4-[(2E)-2-methyldec-2-enoyl]-5-oxooxolane-3-sulphonic acid
2-(1-hydroxycyclopropyl)-4-[(E)-2-methyldec-2-enoyl]-5-oxooxolane-3-sulfonic acid
RefChem:186574
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Sulfomalleicyprol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9185 91.85%
Caco-2 - 0.7383 73.83%
Blood Brain Barrier + 0.7105 71.05%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3884 38.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8721 87.21%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6791 67.91%
P-glycoprotein inhibitior - 0.7071 70.71%
P-glycoprotein substrate - 0.6094 60.94%
CYP3A4 substrate + 0.6075 60.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.8671 86.71%
CYP2C9 inhibition - 0.7235 72.35%
CYP2C19 inhibition - 0.6508 65.08%
CYP2D6 inhibition - 0.8585 85.85%
CYP1A2 inhibition - 0.7221 72.21%
CYP2C8 inhibition - 0.8176 81.76%
CYP inhibitory promiscuity - 0.8735 87.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5899 58.99%
Eye corrosion - 0.9633 96.33%
Eye irritation - 0.9344 93.44%
Skin irritation - 0.7326 73.26%
Skin corrosion - 0.8565 85.65%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4816 48.16%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5479 54.79%
skin sensitisation - 0.7739 77.39%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5710 57.10%
Estrogen receptor binding + 0.7513 75.13%
Androgen receptor binding + 0.5996 59.96%
Thyroid receptor binding - 0.6155 61.55%
Glucocorticoid receptor binding + 0.5916 59.16%
Aromatase binding - 0.6964 69.64%
PPAR gamma + 0.5282 52.82%
Honey bee toxicity - 0.9180 91.80%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7825 78.25%
Fish aquatic toxicity + 0.9958 99.58%

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 93.60% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.18% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.86% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.01% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.00% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.75% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.66% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.41% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.71% 94.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.51% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.14% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.76% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.68% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 84.44% 89.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.27% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.13% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.87% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.62% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 83.18% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.99% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.35% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.30% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.23% 93.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.93% 97.50%
CHEMBL3524 P56524 Histone deacetylase 4 81.86% 92.97%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.44% 92.08%

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 146682180
LOTUS LTS0217725
wikiData Q105379293