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[(E,2S,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enyl] acetate

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 6c168717-a1e8-4717-a43c-7bedff53f378
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [(E,2S,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O5/c1-18(17-34-20(3)30)7-6-8-19(2)23-9-10-24-22-15-26(32)29(33)16-21(31)11-14-28(29,5)25(22)12-13-27(23,24)4/h6,8,18-19,21-25,31,33H,7,9-17H2,1-5H3/b8-6+/t18-,19+,21-,22-,23+,24-,25-,27+,28+,29-/m0/s1
InChI Key LEAIESUBFCNPEO-CSQDWTLISA-N
Popularity 1 reference 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 5.50
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,2S,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9592 95.92%
Caco-2 - 0.6584 65.84%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8328 83.28%
OATP2B1 inhibitior - 0.5659 56.59%
OATP1B1 inhibitior + 0.7931 79.31%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7999 79.99%
BSEP inhibitior + 0.9068 90.68%
P-glycoprotein inhibitior - 0.4411 44.11%
P-glycoprotein substrate + 0.5280 52.80%
CYP3A4 substrate + 0.7575 75.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8763 87.63%
CYP3A4 inhibition - 0.8441 84.41%
CYP2C9 inhibition - 0.9048 90.48%
CYP2C19 inhibition - 0.9006 90.06%
CYP2D6 inhibition - 0.9676 96.76%
CYP1A2 inhibition - 0.9053 90.53%
CYP2C8 inhibition + 0.5052 50.52%
CYP inhibitory promiscuity - 0.9317 93.17%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7262 72.62%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9596 95.96%
Skin irritation + 0.6072 60.72%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7714 77.14%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6537 65.37%
skin sensitisation - 0.9442 94.42%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7431 74.31%
Acute Oral Toxicity (c) III 0.4552 45.52%
Estrogen receptor binding + 0.8217 82.17%
Androgen receptor binding + 0.7929 79.29%
Thyroid receptor binding - 0.5054 50.54%
Glucocorticoid receptor binding + 0.7621 76.21%
Aromatase binding + 0.6599 65.99%
PPAR gamma + 0.5678 56.78%
Honey bee toxicity - 0.6856 68.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9907 99.07%

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 98.02% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.39% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.17% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.87% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.29% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.90% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.15% 89.05%
CHEMBL1937 Q92769 Histone deacetylase 2 90.89% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.41% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.28% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.04% 85.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.36% 89.34%
CHEMBL299 P17252 Protein kinase C alpha 85.67% 98.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.36% 93.04%
CHEMBL221 P23219 Cyclooxygenase-1 84.36% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.33% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.33% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.25% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.15% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.95% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.90% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.63% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.24% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.98% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.72% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.53% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.41% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.05% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.05% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 81.00% 97.05%

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 90680708
LOTUS LTS0014276
wikiData Q105150477