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3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-5-propan-2-yloctan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 bc6f04e0-6dbc-4823-a704-cd990d10b8f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-5-propan-2-yloctan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)CC(C)O
SMILES (Isomeric) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)CC(C)O
InChI InChI=1S/C36H62O10/c1-18(2)21(14-20(4)37)9-8-19(3)27-29(41)30(42)32-35(27,6)13-11-26-34(5)12-10-22(15-23(34)24(38)16-36(26,32)43)46-33-31(44-7)28(40)25(39)17-45-33/h15,18-22,24-33,37-43H,8-14,16-17H2,1-7H3
InChI Key ZPVNGJGUGQFSPC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O10
Molecular Weight 654.90 g/mol
Exact Mass 654.43429817 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-5-propan-2-yloctan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.72% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.05% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL240 Q12809 HERG 94.25% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.71% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.78% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.80% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.92% 95.93%
CHEMBL4040 P28482 MAP kinase ERK2 85.56% 83.82%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.16% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.20% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.02% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.93% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.65% 92.62%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.23% 95.00%
CHEMBL5028 O14672 ADAM10 82.07% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.90% 86.33%
CHEMBL4208 P20618 Proteasome component C5 81.52% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.86% 92.88%

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 73807944
LOTUS LTS0135956
wikiData Q105381259