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[(2S,3S,5S,6S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-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 dc15c225-c046-4f0c-8523-280414c43a34
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(2S,3S,5S,6S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O12S3/c1-18(9-10-19(2)27(3,4)5)20-11-13-30(8)22-15-24(40-43(31,32)33)23-16-25(41-44(34,35)36)26(42-45(37,38)39)17-28(23,6)21(22)12-14-29(20,30)7/h12,18,20,22-26H,2,9-11,13-17H2,1,3-8H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,20-,22?,23-,24+,25+,26+,28-,29-,30+/m1/s1
InChI Key BINAUFPVSICZTQ-ORVROXHTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O12S3
Molecular Weight 698.90 g/mol
Exact Mass 698.24644055 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,5S,6S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-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 + 0.9606 96.06%
Caco-2 - 0.8249 82.49%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4126 41.26%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9086 90.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8278 82.78%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.5548 55.48%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7902 79.02%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.7952 79.52%
CYP2C19 inhibition - 0.7384 73.84%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.7820 78.20%
CYP2C8 inhibition + 0.5585 55.85%
CYP inhibitory promiscuity - 0.6076 60.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.7335 73.35%
Skin corrosion - 0.8552 85.52%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4211 42.11%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5541 55.41%
skin sensitisation - 0.8118 81.18%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8509 85.09%
Acute Oral Toxicity (c) III 0.6055 60.55%
Estrogen receptor binding + 0.7025 70.25%
Androgen receptor binding + 0.7773 77.73%
Thyroid receptor binding + 0.5692 56.92%
Glucocorticoid receptor binding + 0.7081 70.81%
Aromatase binding + 0.6407 64.07%
PPAR gamma + 0.6565 65.65%
Honey bee toxicity - 0.6538 65.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.64% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.10% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.00% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.44% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.78% 98.05%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.23% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.82% 96.90%
CHEMBL2039 P27338 Monoamine oxidase B 89.54% 92.51%
CHEMBL3242 O43570 Carbonic anhydrase XII 89.46% 97.37%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 86.67% 94.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.96% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.88% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.45% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.56% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.27% 82.69%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.38% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.11% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.75% 97.23%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.55% 99.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.24% 95.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.82% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.22% 91.03%

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 3003138
LOTUS LTS0236724
wikiData Q105100738