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Halistanol sulfonic acid G

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 48c6fd92-97ca-47d7-8a9a-2d14e24027ad
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1
InChI Key WBHAMVHLRVKJRH-VZAWWNCJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50O12S3
Molecular Weight 674.90 g/mol
Exact Mass 674.24644055 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.14
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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CHEBI:72479
(2beta,3alpha,5alpha,6alpha)-ergostane-2,3,6-triyl tris(hydrogen sulfate)
(5alpha)-ergostane-(2beta,3alpha,6alpha-triyl tris(hydrogen sulfate)
CHEMBL449523
LMST05020037
Q27139953

2D Structure

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2D Structure of Halistanol sulfonic acid G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9393 93.93%
Caco-2 - 0.8408 84.08%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4495 44.95%
OATP2B1 inhibitior - 0.5693 56.93%
OATP1B1 inhibitior + 0.8837 88.37%
OATP1B3 inhibitior + 0.9019 90.19%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6763 67.63%
P-glycoprotein inhibitior + 0.7137 71.37%
P-glycoprotein substrate - 0.6003 60.03%
CYP3A4 substrate + 0.7287 72.87%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.7757 77.57%
CYP3A4 inhibition - 0.9445 94.45%
CYP2C9 inhibition - 0.8664 86.64%
CYP2C19 inhibition - 0.7902 79.02%
CYP2D6 inhibition - 0.9071 90.71%
CYP1A2 inhibition - 0.8295 82.95%
CYP2C8 inhibition - 0.7460 74.60%
CYP inhibitory promiscuity - 0.7870 78.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5761 57.61%
Carcinogenicity (trinary) Non-required 0.6496 64.96%
Eye corrosion - 0.9398 93.98%
Eye irritation - 0.9206 92.06%
Skin irritation - 0.7333 73.33%
Skin corrosion - 0.7319 73.19%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3730 37.30%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.6160 61.60%
skin sensitisation - 0.7979 79.79%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8420 84.20%
Acute Oral Toxicity (c) III 0.6364 63.64%
Estrogen receptor binding + 0.7126 71.26%
Androgen receptor binding + 0.7225 72.25%
Thyroid receptor binding - 0.5214 52.14%
Glucocorticoid receptor binding + 0.6910 69.10%
Aromatase binding + 0.5824 58.24%
PPAR gamma + 0.6204 62.04%
Honey bee toxicity - 0.6471 64.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9946 99.46%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.23% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 93.96% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.75% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.87% 95.89%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.71% 95.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.23% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.32% 90.17%
CHEMBL240 Q12809 HERG 88.50% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.96% 94.45%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.83% 99.17%
CHEMBL2581 P07339 Cathepsin D 84.74% 98.95%
CHEMBL1871 P10275 Androgen Receptor 84.21% 96.43%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.37% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.32% 92.88%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.13% 96.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.61% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.28% 93.04%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.27% 92.78%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.14% 94.33%
CHEMBL3921 Q9Y251 Heparanase 81.99% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.47% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.09% 93.03%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.87% 93.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.64% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.57% 93.56%

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 44566799
LOTUS LTS0260750
wikiData Q27139953