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[5,11-dihydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] 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 714666e3-c1ae-4f79-90b9-d94431fad213
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [5,11-dihydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical) CC(C)C(C)C1CC1C(C)C2CCC3C2(CC(C4C3CC(C5(C4(C(=O)C=CC5)C)O)OC(=O)C)O)C
SMILES (Isomeric) CC(C)C(C)C1CC1C(C)C2CCC3C2(CC(C4C3CC(C5(C4(C(=O)C=CC5)C)O)OC(=O)C)O)C
InChI InChI=1S/C31H48O5/c1-16(2)17(3)20-13-21(20)18(4)23-10-11-24-22-14-27(36-19(5)32)31(35)12-8-9-26(34)30(31,7)28(22)25(33)15-29(23,24)6/h8-9,16-18,20-25,27-28,33,35H,10-15H2,1-7H3
InChI Key PDTMSYZMHRSEAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O5
Molecular Weight 500.70 g/mol
Exact Mass 500.35017463 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 6.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,11-dihydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.80% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.47% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.49% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.77% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.29% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.27% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.03% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 86.64% 91.19%
CHEMBL4208 P20618 Proteasome component C5 86.13% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.09% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 85.52% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.19% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.51% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.73% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.03% 96.77%
CHEMBL1871 P10275 Androgen Receptor 82.52% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.76% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.84% 89.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.80% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.20% 92.62%

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 73802221
LOTUS LTS0071219
wikiData Q105206771