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Ethyl 6-(5-ethyl-6-methylheptan-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 2a628e41-4994-40fb-b540-819ef623dfc1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl 6-(5-ethyl-6-methylheptan-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) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(C4=O)(C(=O)OCC)O)C)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(C4=O)(C(=O)OCC)O)C)C)C(C)C
InChI InChI=1S/C31H50O4/c1-8-21(19(3)4)11-10-20(5)23-14-15-24-22-12-13-26-27(32)31(34,28(33)35-9-2)18-30(26,7)25(22)16-17-29(23,24)6/h13,19-25,34H,8-12,14-18H2,1-7H3
InChI Key JJTMZAZHPXGMNB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O4
Molecular Weight 486.70 g/mol
Exact Mass 486.37091007 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 8.90
Atomic LogP (AlogP) 6.75
H-Bond Acceptor 4
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 6-(5-ethyl-6-methylheptan-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 - 0.6059 60.59%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8548 85.48%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.8922 89.22%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8933 89.33%
P-glycoprotein inhibitior + 0.6463 64.63%
P-glycoprotein substrate - 0.5064 50.64%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9011 90.11%
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 - 0.5774 57.74%
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 - 0.9459 94.59%
Skin irritation + 0.7969 79.69%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3987 39.87%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5318 53.18%
skin sensitisation - 0.8936 89.36%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8673 86.73%
Acute Oral Toxicity (c) III 0.8316 83.16%
Estrogen receptor binding + 0.7067 70.67%
Androgen receptor binding + 0.8043 80.43%
Thyroid receptor binding - 0.5262 52.62%
Glucocorticoid receptor binding + 0.8031 80.31%
Aromatase binding + 0.6636 66.36%
PPAR gamma + 0.5451 54.51%
Honey bee toxicity - 0.7785 77.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5650 56.50%
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 97.35% 98.95%
CHEMBL240 Q12809 HERG 97.00% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.69% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.43% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.18% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.45% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.15% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.45% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.02% 93.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.68% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.65% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.40% 91.11%
CHEMBL4072 P07858 Cathepsin B 85.35% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.07% 96.38%
CHEMBL1871 P10275 Androgen Receptor 83.51% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.46% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.17% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.15% 89.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.45% 82.69%
CHEMBL4208 P20618 Proteasome component C5 81.03% 90.00%

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 73238352
LOTUS LTS0039996
wikiData Q105129902