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[(2S,3R,4R,5R,8R,9S,10R,13R,14S,16S,17R)-17-ethenyl-3,4,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-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 70f8380d-ff4d-40c0-b184-3b996b4207c1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids
IUPAC Name [(2S,3R,4R,5R,8R,9S,10R,13R,14S,16S,17R)-17-ethenyl-3,4,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H34O7S/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21-/m1/s1
InChI Key PALXRPIPFWOBFC-ORTMMFJYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H34O7S
Molecular Weight 430.60 g/mol
Exact Mass 430.20252459 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5R,8R,9S,10R,13R,14S,16S,17R)-17-ethenyl-3,4,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-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 + 0.9341 93.41%
Caco-2 - 0.7847 78.47%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4031 40.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8909 89.09%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6345 63.45%
P-glycoprotein inhibitior - 0.7551 75.51%
P-glycoprotein substrate - 0.7071 70.71%
CYP3A4 substrate + 0.7335 73.35%
CYP2C9 substrate - 0.8106 81.06%
CYP2D6 substrate - 0.7890 78.90%
CYP3A4 inhibition - 0.9173 91.73%
CYP2C9 inhibition - 0.8304 83.04%
CYP2C19 inhibition - 0.7361 73.61%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.7600 76.00%
CYP2C8 inhibition - 0.6764 67.64%
CYP inhibitory promiscuity - 0.9315 93.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.5696 56.96%
Carcinogenicity (trinary) Non-required 0.6048 60.48%
Eye corrosion - 0.9531 95.31%
Eye irritation - 0.9589 95.89%
Skin irritation - 0.7364 73.64%
Skin corrosion - 0.8219 82.19%
Ames mutagenesis - 0.7354 73.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6707 67.07%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6130 61.30%
skin sensitisation - 0.8113 81.13%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8366 83.66%
Acute Oral Toxicity (c) III 0.5877 58.77%
Estrogen receptor binding + 0.6749 67.49%
Androgen receptor binding + 0.6946 69.46%
Thyroid receptor binding + 0.5547 55.47%
Glucocorticoid receptor binding + 0.5901 59.01%
Aromatase binding + 0.6697 66.97%
PPAR gamma - 0.5538 55.38%
Honey bee toxicity + 0.5893 58.93%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9975 99.75%

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 96.24% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.97% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.62% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.51% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.44% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.70% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.11% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.87% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.80% 95.56%
CHEMBL1871 P10275 Androgen Receptor 88.85% 96.43%
CHEMBL204 P00734 Thrombin 88.21% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.46% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.36% 96.77%
CHEMBL259 P32245 Melanocortin receptor 4 86.66% 95.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.75% 94.66%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.21% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.19% 91.19%
CHEMBL240 Q12809 HERG 84.21% 89.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.27% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.59% 95.89%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 80.36% 100.00%

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 163105471
LOTUS LTS0244544
wikiData Q105204614