PlantaeDB Logo
Login Sign-up

[(3S,5S,6S,8S,9R,10S,13R,14R,15S,17R)-3,6,8,14-tetrahydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-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 060ef832-34e1-4968-a904-0562d46a04d2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [(3S,5S,6S,8S,9R,10S,13R,14R,15S,17R)-3,6,8,14-tetrahydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O9S/c1-16(15-28)6-5-7-17(2)19-13-23(36-37(33,34)35)27(32)25(19,4)11-9-22-24(3)10-8-18(29)12-20(24)21(30)14-26(22,27)31/h6,17-23,28-32H,5,7-15H2,1-4H3,(H,33,34,35)/b16-6+/t17-,18+,19-,20-,21+,22-,23+,24+,25-,26+,27+/m1/s1
InChI Key IHMGTTNKQOBQFC-MXVFAFKXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H46O9S
Molecular Weight 546.70 g/mol
Exact Mass 546.28625421 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,5S,6S,8S,9R,10S,13R,14R,15S,17R)-3,6,8,14-tetrahydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9296 92.96%
Caco-2 - 0.8104 81.04%
Blood Brain Barrier + 0.7774 77.74%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4367 43.67%
OATP2B1 inhibitior - 0.5652 56.52%
OATP1B1 inhibitior + 0.8320 83.20%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7521 75.21%
BSEP inhibitior + 0.7412 74.12%
P-glycoprotein inhibitior - 0.4659 46.59%
P-glycoprotein substrate + 0.6123 61.23%
CYP3A4 substrate + 0.7326 73.26%
CYP2C9 substrate - 0.7919 79.19%
CYP2D6 substrate - 0.8250 82.50%
CYP3A4 inhibition - 0.9105 91.05%
CYP2C9 inhibition - 0.7869 78.69%
CYP2C19 inhibition - 0.7483 74.83%
CYP2D6 inhibition - 0.8770 87.70%
CYP1A2 inhibition - 0.7745 77.45%
CYP2C8 inhibition + 0.4564 45.64%
CYP inhibitory promiscuity - 0.8539 85.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.6464 64.64%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.9332 93.32%
Skin irritation - 0.7421 74.21%
Skin corrosion - 0.8814 88.14%
Ames mutagenesis - 0.6407 64.07%
Human Ether-a-go-go-Related Gene inhibition + 0.6569 65.69%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.6802 68.02%
skin sensitisation - 0.8410 84.10%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7735 77.35%
Acute Oral Toxicity (c) III 0.6086 60.86%
Estrogen receptor binding + 0.7285 72.85%
Androgen receptor binding + 0.7414 74.14%
Thyroid receptor binding - 0.5318 53.18%
Glucocorticoid receptor binding + 0.6678 66.78%
Aromatase binding + 0.7054 70.54%
PPAR gamma + 0.6275 62.75%
Honey bee toxicity - 0.6856 68.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9913 99.13%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.00% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.32% 85.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.29% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 94.22% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.56% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 93.43% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.78% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.45% 93.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 90.92% 96.03%
CHEMBL226 P30542 Adenosine A1 receptor 90.03% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.87% 91.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.25% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.49% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.33% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.18% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.13% 91.19%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.93% 95.58%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.75% 90.08%
CHEMBL2581 P07339 Cathepsin D 87.52% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.25% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.04% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.93% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 86.66% 98.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.00% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.96% 97.25%
CHEMBL1829 O15379 Histone deacetylase 3 85.77% 95.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 85.68% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.40% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.31% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.12% 96.61%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.78% 95.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.71% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.25% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.10% 99.18%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.93% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.61% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.65% 95.83%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.64% 98.05%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.54% 97.47%
CHEMBL4302 P08183 P-glycoprotein 1 81.88% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.85% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 81.85% 95.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.62% 96.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.10% 99.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.52% 89.00%

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 102049448
LOTUS LTS0041871
wikiData Q105113127