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ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-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 c20b4ce6-bc60-40ea-bf28-1e9ceb528ade
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-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/C30H46O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h9-10,15,17-22,24-25,31,34H,8,11-14,16H2,1-7H3/b10-9+/t18-,19+,20+,21-,22-,24-,25-,28+,29+,30-/m0/s1
InChI Key KPTYNXILHJRUSA-BBQIJQMDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 5
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 ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-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 + 0.9933 99.33%
Caco-2 - 0.6796 67.96%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8648 86.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8360 83.60%
OATP1B3 inhibitior + 0.9587 95.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5885 58.85%
BSEP inhibitior + 0.8444 84.44%
P-glycoprotein inhibitior + 0.5771 57.71%
P-glycoprotein substrate - 0.6232 62.32%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8979 89.79%
CYP3A4 inhibition - 0.7656 76.56%
CYP2C9 inhibition - 0.8414 84.14%
CYP2C19 inhibition - 0.9354 93.54%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition - 0.9085 90.85%
CYP2C8 inhibition - 0.5897 58.97%
CYP inhibitory promiscuity - 0.8184 81.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6089 60.89%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9546 95.46%
Skin irritation + 0.7899 78.99%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis - 0.6177 61.77%
Human Ether-a-go-go-Related Gene inhibition - 0.4320 43.20%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6263 62.63%
skin sensitisation - 0.8987 89.87%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7366 73.66%
Acute Oral Toxicity (c) III 0.7172 71.72%
Estrogen receptor binding + 0.7184 71.84%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.7813 78.13%
Aromatase binding + 0.6923 69.23%
PPAR gamma + 0.5731 57.31%
Honey bee toxicity - 0.7729 77.29%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9971 99.71%

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
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.63% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.54% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.18% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.85% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL4072 P07858 Cathepsin B 91.06% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.20% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.01% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.00% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.43% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.09% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.82% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.56% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.52% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.93% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.22% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.64% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.50% 100.00%
CHEMBL5028 O14672 ADAM10 82.23% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.44% 96.47%

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 163072518
LOTUS LTS0023069
wikiData Q105144380