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[(6R)-6-[(2S,3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 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 41c9f6e5-6b33-43c4-a3e1-49b8612cb90b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [(6R)-6-[(2S,3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O12S3/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17?,18-,20+,21-,22+,23+,24+,25+,26-,27+/m1/s1
InChI Key XEJJMDUMLSMFRE-QJNUVBDFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O12S3
Molecular Weight 658.80 g/mol
Exact Mass 658.21514042 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.81
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6R)-6-[(2S,3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 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 + 0.9746 97.46%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5235 52.35%
OATP2B1 inhibitior - 0.5567 55.67%
OATP1B1 inhibitior + 0.9180 91.80%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7614 76.14%
BSEP inhibitior + 0.8286 82.86%
P-glycoprotein inhibitior + 0.7145 71.45%
P-glycoprotein substrate + 0.7338 73.38%
CYP3A4 substrate + 0.7534 75.34%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7902 79.02%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8264 82.64%
CYP2C19 inhibition - 0.7967 79.67%
CYP2D6 inhibition - 0.8832 88.32%
CYP1A2 inhibition - 0.8179 81.79%
CYP2C8 inhibition + 0.4844 48.44%
CYP inhibitory promiscuity - 0.6802 68.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6193 61.93%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7470 74.70%
Skin corrosion - 0.8775 87.75%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5099 50.99%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5371 53.71%
skin sensitisation - 0.8512 85.12%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8112 81.12%
Acute Oral Toxicity (c) III 0.6128 61.28%
Estrogen receptor binding + 0.7356 73.56%
Androgen receptor binding + 0.7672 76.72%
Thyroid receptor binding - 0.5888 58.88%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding + 0.5750 57.50%
PPAR gamma + 0.5975 59.75%
Honey bee toxicity - 0.6912 69.12%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5250 52.50%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.25% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.16% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.23% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.20% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.99% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.68% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.17% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.86% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.03% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.28% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.41% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.74% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.56% 98.05%
CHEMBL1871 P10275 Androgen Receptor 84.53% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.45% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 83.97% 93.18%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.15% 96.38%
CHEMBL3921 Q9Y251 Heparanase 81.88% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.85% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.75% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 21587742
LOTUS LTS0192646
wikiData Q105326380