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(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

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 c6616ee3-7a17-4e84-9429-c8ed1c43978d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H52O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-26,30-31H,7-18H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29-/m1/s1
InChI Key MJZYBROJFJAPOE-FKEZBPIESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H52O2
Molecular Weight 432.70 g/mol
Exact Mass 432.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.22
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.5574 55.74%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.6122 61.22%
OATP2B1 inhibitior - 0.5792 57.92%
OATP1B1 inhibitior + 0.8517 85.17%
OATP1B3 inhibitior + 0.9604 96.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4631 46.31%
P-glycoprotein inhibitior - 0.6261 62.61%
P-glycoprotein substrate + 0.5628 56.28%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.7034 70.34%
CYP3A4 inhibition - 0.8722 87.22%
CYP2C9 inhibition - 0.7894 78.94%
CYP2C19 inhibition - 0.7679 76.79%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.6464 64.64%
CYP2C8 inhibition - 0.6907 69.07%
CYP inhibitory promiscuity - 0.6658 66.58%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.5503 55.03%
Skin corrosion - 0.9214 92.14%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4874 48.74%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5538 55.38%
skin sensitisation - 0.5981 59.81%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9138 91.38%
Acute Oral Toxicity (c) III 0.4155 41.55%
Estrogen receptor binding + 0.8025 80.25%
Androgen receptor binding + 0.7857 78.57%
Thyroid receptor binding + 0.6174 61.74%
Glucocorticoid receptor binding + 0.7945 79.45%
Aromatase binding + 0.6062 60.62%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7500 75.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9571 95.71%

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 97.24% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.22% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.01% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.03% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.15% 96.38%
CHEMBL2581 P07339 Cathepsin D 88.57% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.10% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.31% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.90% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.88% 89.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.06% 92.86%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.45% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.03% 90.71%
CHEMBL268 P43235 Cathepsin K 83.26% 96.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.10% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.91% 94.78%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.84% 89.62%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.55% 92.78%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.54% 85.31%
CHEMBL240 Q12809 HERG 81.34% 89.76%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.34% 95.58%
CHEMBL220 P22303 Acetylcholinesterase 81.05% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.93% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%

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 15765050
LOTUS LTS0096136
wikiData Q105165782