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ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-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 1f57d78b-fd52-45da-aaf3-daa48a8f86ee
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-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/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h9-10,12,18-24,33H,8,11,13-17H2,1-7H3/b10-9+/t19-,20+,21-,22+,23-,24-,28+,29+,30-/m0/s1
InChI Key HVBGVUIALRKBTG-FJUFCWFFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O4
Molecular Weight 470.70 g/mol
Exact Mass 470.33960994 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.13
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)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-hydroxy-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 + 0.9948 99.48%
Caco-2 - 0.6204 62.04%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8548 85.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8723 87.23%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8877 88.77%
P-glycoprotein inhibitior + 0.6600 66.00%
P-glycoprotein substrate - 0.6544 65.44%
CYP3A4 substrate + 0.7402 74.02%
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 - 0.9551 95.51%
Skin irritation + 0.7969 79.69%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.7914 79.14%
Human Ether-a-go-go-Related Gene inhibition + 0.6738 67.38%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5011 50.11%
skin sensitisation - 0.8936 89.36%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8399 83.99%
Acute Oral Toxicity (c) III 0.8316 83.16%
Estrogen receptor binding + 0.7443 74.43%
Androgen receptor binding + 0.7843 78.43%
Thyroid receptor binding + 0.6088 60.88%
Glucocorticoid receptor binding + 0.8096 80.96%
Aromatase binding + 0.6890 68.90%
PPAR gamma + 0.5935 59.35%
Honey bee toxicity - 0.7629 76.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
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
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.42% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.64% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.52% 95.56%
CHEMBL4072 P07858 Cathepsin B 92.98% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.01% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.70% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.20% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.19% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.61% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.54% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.36% 94.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.94% 85.31%
CHEMBL240 Q12809 HERG 84.41% 89.76%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.19% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.19% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.81% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.73% 86.33%
CHEMBL5028 O14672 ADAM10 82.64% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.29% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.82% 90.08%

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 163188928
LOTUS LTS0227479
wikiData Q105034172