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[(2R,3S,4S,9R,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]ethyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-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 05861e2b-4fc5-4440-8514-1d4ec81bc102
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
IUPAC Name [(2R,3S,4S,9R,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]ethyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H42O7S/c1-13(2)22-23(32-22)14(3)16-8-9-17-15-6-7-19-24(33-34(29,30)31)21(28)20(27)12-26(19,5)18(15)10-11-25(16,17)4/h6,13-14,16-24,27-28H,7-12H2,1-5H3,(H,29,30,31)/t14-,16+,17-,18-,19?,20+,21-,22-,23-,24-,25+,26+/m0/s1
InChI Key QVIGQAGJGQDQPQ-KFWMQUQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O7S
Molecular Weight 498.70 g/mol
Exact Mass 498.26512485 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,9R,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-propan-2-yloxiran-2-yl]ethyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-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 + 0.9552 95.52%
Caco-2 - 0.7640 76.40%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4397 43.97%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.8972 89.72%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8872 88.72%
P-glycoprotein inhibitior - 0.5072 50.72%
P-glycoprotein substrate - 0.6396 63.96%
CYP3A4 substrate + 0.6566 65.66%
CYP2C9 substrate - 0.8087 80.87%
CYP2D6 substrate - 0.7998 79.98%
CYP3A4 inhibition - 0.7809 78.09%
CYP2C9 inhibition - 0.7226 72.26%
CYP2C19 inhibition - 0.6627 66.27%
CYP2D6 inhibition - 0.8645 86.45%
CYP1A2 inhibition - 0.6985 69.85%
CYP2C8 inhibition - 0.7773 77.73%
CYP inhibitory promiscuity - 0.8140 81.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5000 50.00%
Carcinogenicity (trinary) Non-required 0.5750 57.50%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9511 95.11%
Skin irritation - 0.7328 73.28%
Skin corrosion - 0.8808 88.08%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5467 54.67%
skin sensitisation - 0.8141 81.41%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6777 67.77%
Acute Oral Toxicity (c) III 0.5420 54.20%
Estrogen receptor binding + 0.6209 62.09%
Androgen receptor binding + 0.5300 53.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6253 62.53%
Aromatase binding + 0.5283 52.83%
PPAR gamma - 0.5342 53.42%
Honey bee toxicity - 0.7519 75.19%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5405 54.05%
Fish aquatic toxicity + 0.9952 99.52%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.18% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.77% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.77% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.03% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.41% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.04% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.79% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.75% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.61% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.83% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.51% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.61% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.41% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.11% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.70% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 85.54% 94.73%
CHEMBL2581 P07339 Cathepsin D 84.88% 98.95%
CHEMBL4444 P04070 Vitamin K-dependent protein C 84.70% 93.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.61% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.23% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.18% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.05% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.26% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.23% 90.71%
CHEMBL1871 P10275 Androgen Receptor 81.71% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.12% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.45% 96.00%

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 10720769
LOTUS LTS0214228
wikiData Q105228675