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ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-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 72002d40-ac10-4cde-b500-7d6b511820bf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-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)
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/h12,18,20-24,33H,4,8-11,13-17H2,1-3,5-7H3/t20-,21+,22-,23+,24+,28-,29-,30+/m1/s1
InChI Key SDACHZAENXVBHJ-BZWIQRMTSA-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 8.20
Atomic LogP (AlogP) 6.28
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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BDBM50478850

2D Structure

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2D Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-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 + 0.9935 99.35%
Caco-2 - 0.5816 58.16%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8202 82.02%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8800 88.00%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8989 89.89%
P-glycoprotein inhibitior + 0.6161 61.61%
P-glycoprotein substrate - 0.5647 56.47%
CYP3A4 substrate + 0.7458 74.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9011 90.11%
CYP3A4 inhibition - 0.7007 70.07%
CYP2C9 inhibition - 0.8213 82.13%
CYP2C19 inhibition - 0.8857 88.57%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.8946 89.46%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8516 85.16%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6384 63.84%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9559 95.59%
Skin irritation + 0.7739 77.39%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6551 65.51%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5877 58.77%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8175 81.75%
Acute Oral Toxicity (c) III 0.8264 82.64%
Estrogen receptor binding + 0.7316 73.16%
Androgen receptor binding + 0.7861 78.61%
Thyroid receptor binding + 0.5817 58.17%
Glucocorticoid receptor binding + 0.8296 82.96%
Aromatase binding + 0.7225 72.25%
PPAR gamma + 0.5724 57.24%
Honey bee toxicity - 0.7390 73.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
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 99.05% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL240 Q12809 HERG 95.89% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.59% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.42% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.97% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.03% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 91.16% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.76% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.71% 100.00%
CHEMBL1871 P10275 Androgen Receptor 88.26% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.93% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.42% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.47% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.37% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.20% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 83.41% 94.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.22% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.63% 90.08%
CHEMBL4072 P07858 Cathepsin B 82.58% 93.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.21% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.47% 96.47%
CHEMBL3242 O43570 Carbonic anhydrase XII 81.28% 97.37%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.13% 89.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.00% 85.31%

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 16086577
LOTUS LTS0020589
wikiData Q105250534