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Ethyl 2,9-dihydroxy-3a,5a-dimethyl-6-(6-methylheptan-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 1abc7051-3554-45a5-865c-977a5bb3ff4c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl 2,9-dihydroxy-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
SMILES (Canonical) CCOC(=O)C1(CC2(C3CCC4(C(C3C(C=C2C1=O)O)CCC4C(C)CCCC(C)C)C)C)O
SMILES (Isomeric) CCOC(=O)C1(CC2(C3CCC4(C(C3C(C=C2C1=O)O)CCC4C(C)CCCC(C)C)C)C)O
InChI InChI=1S/C29H46O5/c1-7-34-26(32)29(33)16-28(6)21-13-14-27(5)19(18(4)10-8-9-17(2)3)11-12-20(27)24(21)23(30)15-22(28)25(29)31/h15,17-21,23-24,30,33H,7-14,16H2,1-6H3
InChI Key LWPQYXUQONLZTN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O5
Molecular Weight 474.70 g/mol
Exact Mass 474.33452456 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ethyl 2,9-dihydroxy-3a,5a-dimethyl-6-(6-methylheptan-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 + 0.9933 99.33%
Caco-2 - 0.6169 61.69%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8648 86.48%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.9060 90.60%
OATP1B3 inhibitior + 0.9587 95.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5885 58.85%
BSEP inhibitior + 0.8928 89.28%
P-glycoprotein inhibitior - 0.4579 45.79%
P-glycoprotein substrate + 0.5513 55.13%
CYP3A4 substrate + 0.7483 74.83%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8930 89.30%
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 - 0.6844 68.44%
CYP inhibitory promiscuity - 0.8184 81.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6089 60.89%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9638 96.38%
Skin irritation + 0.7899 78.99%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4652 46.52%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6027 60.27%
skin sensitisation - 0.8987 89.87%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7773 77.73%
Acute Oral Toxicity (c) III 0.7172 71.72%
Estrogen receptor binding + 0.7078 70.78%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding - 0.5080 50.80%
Glucocorticoid receptor binding + 0.7798 77.98%
Aromatase binding + 0.6922 69.22%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8402 84.02%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5750 57.50%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.74% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 95.51% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.42% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.87% 90.08%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.08% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.77% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.55% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.32% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.64% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.28% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.12% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.78% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.72% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.49% 82.69%
CHEMBL1871 P10275 Androgen Receptor 82.73% 96.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.54% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.53% 86.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.21% 94.50%

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 73238349
LOTUS LTS0139722
wikiData Q105158498