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ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[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 04ce4a70-0dac-4ded-b765-a1cd1ca38286
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CC(C4=O)(C(=O)OCC)O)C)C)C(C)C
SMILES (Isomeric) CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(C[C@](C4=O)(C(=O)OCC)O)C)C)C(C)C
InChI InChI=1S/C31H48O5/c1-8-20(18(3)4)11-10-19(5)21-12-13-22-26-23(14-15-29(21,22)6)30(7)17-31(35,28(34)36-9-2)27(33)24(30)16-25(26)32/h16,18-23,26,35H,8-15,17H2,1-7H3/t19-,20+,21-,22+,23+,26+,29-,30-,31+/m1/s1
InChI Key SRPUNIPEAXRVPW-DMXRUSFYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O5
Molecular Weight 500.70 g/mol
Exact Mass 500.35017463 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 7.90
Atomic LogP (AlogP) 5.93
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 8

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-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[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 - 0.6277 62.77%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8548 85.48%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9348 93.48%
P-glycoprotein inhibitior + 0.6728 67.28%
P-glycoprotein substrate + 0.5207 52.07%
CYP3A4 substrate + 0.7410 74.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9077 90.77%
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 - 0.5869 58.69%
CYP inhibitory promiscuity - 0.8358 83.58%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6207 62.07%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9421 94.21%
Skin irritation + 0.7969 79.69%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4724 47.24%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5143 51.43%
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 - 0.7909 79.09%
Acute Oral Toxicity (c) III 0.8316 83.16%
Estrogen receptor binding + 0.7401 74.01%
Androgen receptor binding + 0.8366 83.66%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8216 82.16%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.5614 56.14%
Honey bee toxicity - 0.8032 80.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL240 Q12809 HERG 99.12% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.37% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.78% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.83% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.50% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.14% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.54% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.68% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.64% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.45% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 84.93% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 84.80% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.80% 82.69%
CHEMBL4072 P07858 Cathepsin B 84.37% 93.67%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.09% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.64% 89.00%
CHEMBL1871 P10275 Androgen Receptor 80.79% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.53% 100.00%
CHEMBL5028 O14672 ADAM10 80.41% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.11% 90.00%

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 25180381
LOTUS LTS0012542
wikiData Q105259351