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(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8-dione

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 adae0ad5-132e-4967-abc9-95639ccf8ee7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C
InChI InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1
InChI Key UVFOCYGYACXLAY-UQYXHCMHSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O2
Molecular Weight 426.70 g/mol
Exact Mass 426.349780706 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.41
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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(2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8-dione
stigmast-4-en-3,6-dione
57458-57-8
(-)-Stigmast-4-en-3,6-dione
24-Ethylcholest-4-ene-3,6-dione
LMST01040263

2D Structure

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2D Structure of (2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5594 55.94%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6567 65.67%
OATP2B1 inhibitior - 0.7294 72.94%
OATP1B1 inhibitior + 0.7159 71.59%
OATP1B3 inhibitior + 0.9849 98.49%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9194 91.94%
P-glycoprotein inhibitior + 0.7793 77.93%
P-glycoprotein substrate - 0.5282 52.82%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.8416 84.16%
CYP2C9 inhibition - 0.8675 86.75%
CYP2C19 inhibition - 0.5851 58.51%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.9149 91.49%
CYP2C8 inhibition - 0.6722 67.22%
CYP inhibitory promiscuity - 0.5050 50.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5356 53.56%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9499 94.99%
Skin irritation + 0.5077 50.77%
Skin corrosion - 0.9669 96.69%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3624 36.24%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5919 59.19%
skin sensitisation + 0.6737 67.37%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9072 90.72%
Acute Oral Toxicity (c) III 0.7670 76.70%
Estrogen receptor binding + 0.8303 83.03%
Androgen receptor binding + 0.8296 82.96%
Thyroid receptor binding + 0.6709 67.09%
Glucocorticoid receptor binding + 0.7923 79.23%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.6362 63.62%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9959 99.59%

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 98.19% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.52% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.18% 85.30%
CHEMBL240 Q12809 HERG 91.99% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.69% 91.11%
CHEMBL1871 P10275 Androgen Receptor 91.02% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.76% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.98% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.19% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.68% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.17% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.72% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 84.61% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.37% 93.04%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.23% 94.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%
CHEMBL4072 P07858 Cathepsin B 80.15% 93.67%

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.
Gleditsia sinensis

Cross-Links

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PubChem 11743229
NPASS NPC121774