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2-[[17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 896bced2-391f-4064-ac7e-de85b31ba1ca
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(CC(C(C)C1CCC2C1(CC=C3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C(C)C
SMILES (Isomeric) CCC(CC(C(C)C1CCC2C1(CC=C3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C(C)C
InChI InChI=1S/C35H58O7/c1-7-21(19(2)3)16-28(37)20(4)25-10-11-26-24-9-8-22-17-23(12-14-34(22,5)27(24)13-15-35(25,26)6)41-33-32(40)31(39)30(38)29(18-36)42-33/h9,13,19-23,25-26,28-33,36-40H,7-8,10-12,14-18H2,1-6H3
InChI Key BJFNQYYKDGQJNK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O7
Molecular Weight 590.80 g/mol
Exact Mass 590.41825418 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.67% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 96.92% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.78% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.75% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 92.47% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 88.28% 94.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.42% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.95% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.57% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.52% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.26% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 85.97% 98.35%
CHEMBL206 P03372 Estrogen receptor alpha 84.79% 97.64%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.37% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL1977 P11473 Vitamin D receptor 83.31% 99.43%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL237 P41145 Kappa opioid receptor 82.38% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.96% 98.05%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.12% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.78% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.77% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%

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.
Buddleja crispa

Cross-Links

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PubChem 73086298
LOTUS LTS0137675
wikiData Q104937062