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[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-6-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate

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 864e7bc4-5f36-4c32-b0f4-fb3f05bc8c2d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-6-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H54O2/c1-8-23(20(2)3)10-9-21(4)26-13-14-28-25-11-12-27-24(19-33-22(5)32)15-17-31(27,7)29(25)16-18-30(26,28)6/h20-21,23-29H,8-19H2,1-7H3/t21-,23-,24-,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChI Key YYEZQXUKRCTDHC-VERKHPALSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H54O2
Molecular Weight 458.80 g/mol
Exact Mass 458.412380961 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.80
Atomic LogP (AlogP) 8.53
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-6-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6316 63.16%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5520 55.20%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8613 86.13%
P-glycoprotein inhibitior + 0.6150 61.50%
P-glycoprotein substrate - 0.5904 59.04%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.9246 92.46%
CYP2C9 inhibition - 0.6019 60.19%
CYP2C19 inhibition - 0.5293 52.93%
CYP2D6 inhibition - 0.8877 88.77%
CYP1A2 inhibition - 0.7885 78.85%
CYP2C8 inhibition - 0.7367 73.67%
CYP inhibitory promiscuity - 0.5062 50.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5222 52.22%
Eye corrosion - 0.9281 92.81%
Eye irritation - 0.8609 86.09%
Skin irritation - 0.8046 80.46%
Skin corrosion - 0.9897 98.97%
Ames mutagenesis - 0.8554 85.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5536 55.36%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7205 72.05%
skin sensitisation - 0.5562 55.62%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity - 0.5164 51.64%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.8797 87.97%
Acute Oral Toxicity (c) III 0.5015 50.15%
Estrogen receptor binding + 0.6853 68.53%
Androgen receptor binding + 0.7230 72.30%
Thyroid receptor binding - 0.5942 59.42%
Glucocorticoid receptor binding + 0.6532 65.32%
Aromatase binding - 0.5455 54.55%
PPAR gamma + 0.5610 56.10%
Honey bee toxicity - 0.7745 77.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5155 51.55%
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 98.92% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.80% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL240 Q12809 HERG 96.34% 89.76%
CHEMBL2581 P07339 Cathepsin D 93.32% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.30% 97.09%
CHEMBL202 P00374 Dihydrofolate reductase 87.83% 89.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.59% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.90% 82.69%
CHEMBL236 P41143 Delta opioid receptor 86.54% 99.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.13% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.84% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.44% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.33% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 84.00% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.33% 85.31%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.17% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.80% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 81.93% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 81.63% 91.19%
CHEMBL268 P43235 Cathepsin K 81.50% 96.85%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.65% 92.78%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.17% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.08% 94.75%

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 162929884
LOTUS LTS0048824
wikiData Q105368504