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[(3S,4R,6R,7R,8S,10S,13R,15R,17R)-3,4,7,8,15-pentahydroxy-17-[(E,2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 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 72cecf8f-6d53-4ed7-829a-748a819f5c7f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [(3S,4R,6R,7R,8S,10S,13R,15R,17R)-3,4,7,8,15-pentahydroxy-17-[(E,2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O10S/c1-13(2)16(28)7-6-14(3)15-12-18(30)23-25(15,4)11-9-19-26(5)10-8-17(29)21(31)20(26)22(37-38(34,35)36)24(32)27(19,23)33/h6-7,13-24,28-33H,8-12H2,1-5H3,(H,34,35,36)/b7-6+/t14-,15-,16+,17+,18-,19?,20?,21+,22-,23?,24-,25-,26-,27+/m1/s1
InChI Key OMBZREKQWHBATL-LUPWRICVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O10S
Molecular Weight 562.70 g/mol
Exact Mass 562.28116883 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4R,6R,7R,8S,10S,13R,15R,17R)-3,4,7,8,15-pentahydroxy-17-[(E,2R,5R)-5-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 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 + 0.9266 92.66%
Caco-2 - 0.8405 84.05%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4288 42.88%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8150 81.50%
P-glycoprotein inhibitior - 0.4861 48.61%
P-glycoprotein substrate - 0.5514 55.14%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8232 82.32%
CYP3A4 inhibition - 0.8894 88.94%
CYP2C9 inhibition - 0.8109 81.09%
CYP2C19 inhibition - 0.7142 71.42%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.7564 75.64%
CYP2C8 inhibition - 0.7021 70.21%
CYP inhibitory promiscuity - 0.9055 90.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.6219 62.19%
Eye corrosion - 0.9647 96.47%
Eye irritation - 0.9453 94.53%
Skin irritation - 0.7352 73.52%
Skin corrosion - 0.8275 82.75%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7581 75.81%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5551 55.51%
skin sensitisation - 0.8129 81.29%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8616 86.16%
Acute Oral Toxicity (c) III 0.5827 58.27%
Estrogen receptor binding + 0.6755 67.55%
Androgen receptor binding + 0.6555 65.55%
Thyroid receptor binding - 0.5089 50.89%
Glucocorticoid receptor binding + 0.5536 55.36%
Aromatase binding + 0.5754 57.54%
PPAR gamma + 0.5658 56.58%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.98% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.89% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.38% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.76% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.04% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.77% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.27% 97.14%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 87.55% 94.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.06% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.05% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.24% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.91% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.30% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.65% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.33% 96.77%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.16% 99.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.97% 91.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.65% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 82.50% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.45% 82.69%
CHEMBL204 P00734 Thrombin 81.73% 96.01%
CHEMBL1937 Q92769 Histone deacetylase 2 81.42% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.12% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.40% 98.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.28% 98.05%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.03% 92.95%

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 90660282
LOTUS LTS0185620
wikiData Q105194271