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Ethyl 2,9-dihydroxy-3a,5a-dimethyl-6-(6-methyl-5-methylideneheptan-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 e1e18e4c-be5e-486a-8eb0-cf38db756daf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl 2,9-dihydroxy-3a,5a-dimethyl-6-(6-methyl-5-methylideneheptan-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)CCC(=C)C(C)C)C)C)O
SMILES (Isomeric) CCOC(=O)C1(CC2(C3CCC4(C(C3C(C=C2C1=O)O)CCC4C(C)CCC(=C)C(C)C)C)C)O
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/h15,17,19-22,24-25,31,34H,4,8-14,16H2,1-3,5-7H3
InChI Key LKLMYTMGXXZKRG-UHFFFAOYSA-N
Popularity 0 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 7.10
Atomic LogP (AlogP) 5.25
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-methyl-5-methylideneheptan-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 + 0.9917 99.17%
Caco-2 - 0.6522 65.22%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8298 82.98%
OATP2B1 inhibitior - 0.7136 71.36%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5885 58.85%
BSEP inhibitior + 0.9061 90.61%
P-glycoprotein inhibitior - 0.4469 44.69%
P-glycoprotein substrate - 0.5438 54.38%
CYP3A4 substrate + 0.7435 74.35%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8930 89.30%
CYP3A4 inhibition - 0.6998 69.98%
CYP2C9 inhibition - 0.8237 82.37%
CYP2C19 inhibition - 0.9132 91.32%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.8961 89.61%
CYP2C8 inhibition - 0.5898 58.98%
CYP inhibitory promiscuity - 0.8352 83.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6293 62.93%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9557 95.57%
Skin irritation + 0.7667 76.67%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.6491 64.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4737 47.37%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5040 50.40%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7051 70.51%
Acute Oral Toxicity (c) III 0.7103 71.03%
Estrogen receptor binding + 0.7038 70.38%
Androgen receptor binding + 0.7627 76.27%
Thyroid receptor binding + 0.5235 52.35%
Glucocorticoid receptor binding + 0.7952 79.52%
Aromatase binding + 0.7406 74.06%
PPAR gamma + 0.5372 53.72%
Honey bee toxicity - 0.7498 74.98%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.42% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.86% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 95.58% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.21% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.00% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.40% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.13% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.24% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.09% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.04% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.04% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.80% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.65% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.04% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.58% 96.61%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.73% 95.34%
CHEMBL1871 P10275 Androgen Receptor 82.86% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.72% 82.69%
CHEMBL325 Q13547 Histone deacetylase 1 82.33% 95.92%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.16% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.97% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.49% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.07% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.95% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.79% 98.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.37% 94.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.13% 94.50%

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 73238353
LOTUS LTS0099542
wikiData Q105153114