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ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

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 3bdad5c6-c9ad-4e1d-a7d1-65b870925655
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44O4/c1-7-33-26(31)29(32)17-28(6)23-15-16-27(5)21(19(4)10-8-9-18(2)3)13-14-22(27)20(23)11-12-24(28)25(29)30/h8,10,12,18-23,32H,7,9,11,13-17H2,1-6H3/b10-8+/t19-,20+,21-,22+,23+,27-,28-,29+/m1/s1
InChI Key TWCNAOPINFLZPU-SAROAOBESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O4
Molecular Weight 456.70 g/mol
Exact Mass 456.32395988 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 - 0.5667 56.67%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8548 85.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9530 95.30%
P-glycoprotein inhibitior + 0.6961 69.61%
P-glycoprotein substrate - 0.6184 61.84%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9029 90.29%
CYP3A4 inhibition - 0.7853 78.53%
CYP2C9 inhibition - 0.8449 84.49%
CYP2C19 inhibition - 0.9128 91.28%
CYP2D6 inhibition - 0.9089 90.89%
CYP1A2 inhibition - 0.9137 91.37%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8358 83.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6207 62.07%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9648 96.48%
Skin irritation + 0.7969 79.69%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.8214 82.14%
Human Ether-a-go-go-Related Gene inhibition + 0.6499 64.99%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5239 52.39%
skin sensitisation - 0.8936 89.36%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8695 86.95%
Acute Oral Toxicity (c) III 0.8316 83.16%
Estrogen receptor binding + 0.7783 77.83%
Androgen receptor binding + 0.7838 78.38%
Thyroid receptor binding + 0.6189 61.89%
Glucocorticoid receptor binding + 0.8245 82.45%
Aromatase binding + 0.6709 67.09%
PPAR gamma + 0.5489 54.89%
Honey bee toxicity - 0.7703 77.03%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9970 99.70%

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 96.68% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.20% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.68% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.79% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 92.81% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.69% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.17% 85.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.17% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.04% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.71% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.42% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.86% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 85.74% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.28% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.86% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.17% 82.69%
CHEMBL202 P00374 Dihydrofolate reductase 82.74% 89.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.19% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.78% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.32% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.94% 95.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.64% 89.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.56% 90.08%
CHEMBL4072 P07858 Cathepsin B 80.55% 93.67%
CHEMBL1871 P10275 Androgen Receptor 80.27% 96.43%

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 21573859
LOTUS LTS0123817
wikiData Q105265729