PlantaeDB Logo
Login Sign-up

[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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

Top
Internal ID 86fa5321-4ee8-44c6-a5ec-4d7fcd263a0a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O8S2/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25H,5-7,9-17H2,1-4H3,(H,28,29,30)(H,31,32,33)/t19-,21+,22-,23+,24-,25-,26-,27+/m0/s1
InChI Key CLSGALVBCPGUPI-QGCYDVEPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H46O8S2
Molecular Weight 562.80 g/mol
Exact Mass 562.26341077 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9789 97.89%
Caco-2 - 0.8008 80.08%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5649 56.49%
OATP2B1 inhibitior - 0.5568 55.68%
OATP1B1 inhibitior + 0.9345 93.45%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7843 78.43%
BSEP inhibitior + 0.8416 84.16%
P-glycoprotein inhibitior + 0.6917 69.17%
P-glycoprotein substrate + 0.7229 72.29%
CYP3A4 substrate + 0.7405 74.05%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7902 79.02%
CYP3A4 inhibition - 0.9066 90.66%
CYP2C9 inhibition - 0.8069 80.69%
CYP2C19 inhibition - 0.7802 78.02%
CYP2D6 inhibition - 0.8771 87.71%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.4456 44.56%
CYP inhibitory promiscuity - 0.5837 58.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.6255 62.55%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9296 92.96%
Skin irritation - 0.7513 75.13%
Skin corrosion - 0.8496 84.96%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5209 52.09%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5033 50.33%
skin sensitisation - 0.8221 82.21%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8500 85.00%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding + 0.7819 78.19%
Androgen receptor binding + 0.7551 75.51%
Thyroid receptor binding - 0.5845 58.45%
Glucocorticoid receptor binding + 0.7565 75.65%
Aromatase binding + 0.6202 62.02%
PPAR gamma + 0.5722 57.22%
Honey bee toxicity - 0.7463 74.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5795 57.95%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 98.55% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.53% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.80% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.49% 85.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.49% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.86% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.90% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.62% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.57% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.68% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.26% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.61% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 88.25% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.38% 100.00%
CHEMBL3921 Q9Y251 Heparanase 86.62% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.03% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.72% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.33% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 84.66% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.19% 97.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.80% 95.34%
CHEMBL4581 P52732 Kinesin-like protein 1 81.96% 93.18%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.03% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.58% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.50% 96.00%
CHEMBL1871 P10275 Androgen Receptor 80.48% 96.43%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.17% 97.29%

Plants that contains it

Top
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

Top
PubChem 14238129
LOTUS LTS0104465
wikiData Q104963872