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[10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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

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 79e5f432-e13e-4438-b0ac-b9936c1de6bd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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/C27H46O12S3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4/h6,8,16-25H,7,9-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChI Key IIZURXGMQVVTPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O12S3
Molecular Weight 658.80 g/mol
Exact Mass 658.21514042 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.67
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 [10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9522 95.22%
Caco-2 - 0.8328 83.28%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4002 40.02%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7920 79.20%
P-glycoprotein inhibitior + 0.7282 72.82%
P-glycoprotein substrate - 0.6360 63.60%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8032 80.32%
CYP3A4 inhibition - 0.9262 92.62%
CYP2C9 inhibition - 0.8539 85.39%
CYP2C19 inhibition - 0.7723 77.23%
CYP2D6 inhibition - 0.8995 89.95%
CYP1A2 inhibition - 0.8202 82.02%
CYP2C8 inhibition - 0.6174 61.74%
CYP inhibitory promiscuity - 0.7218 72.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5896 58.96%
Carcinogenicity (trinary) Non-required 0.6430 64.30%
Eye corrosion - 0.9624 96.24%
Eye irritation - 0.9295 92.95%
Skin irritation - 0.7381 73.81%
Skin corrosion - 0.7828 78.28%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7057 70.57%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6441 64.41%
skin sensitisation - 0.8038 80.38%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8840 88.40%
Acute Oral Toxicity (c) III 0.6242 62.42%
Estrogen receptor binding + 0.7573 75.73%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding - 0.5089 50.89%
Glucocorticoid receptor binding + 0.7113 71.13%
Aromatase binding + 0.5981 59.81%
PPAR gamma + 0.6383 63.83%
Honey bee toxicity - 0.6370 63.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6245 62.45%
Fish aquatic toxicity + 0.9974 99.74%

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 98.36% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.11% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.22% 95.93%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.23% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.02% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.73% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.11% 97.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.71% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.63% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.62% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.48% 94.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.47% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.36% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.92% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.82% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.72% 96.95%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.25% 99.18%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.56% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.68% 91.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.67% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.54% 94.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.51% 95.58%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.07% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.97% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.84% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL236 P41143 Delta opioid receptor 81.42% 99.35%
CHEMBL237 P41145 Kappa opioid receptor 81.16% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 80.90% 90.17%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.48% 96.25%
CHEMBL204 P00734 Thrombin 80.38% 96.01%

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 163056071
LOTUS LTS0169148
wikiData Q105113851