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[17-acetyl-12-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-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 d8d1a320-2562-4a91-88c3-6d0d5f51b4d6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-12-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7C(C(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C)OC(=O)C)C)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7C(C(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)OC(=O)C)OC(=O)C)C)C)C)C)O)OC)O
InChI InChI=1S/C53H84O21/c1-24(54)33-16-19-53(60)51(33,9)48(70-30(7)56)46(69-29(6)55)47-50(8)17-15-32(20-31(50)14-18-52(47,53)59)71-37-21-34(61-10)42(26(3)65-37)72-38-22-35(62-11)43(27(4)66-38)73-39-23-36(63-12)44(28(5)67-39)74-49-41(58)45(64-13)40(57)25(2)68-49/h14,25-28,32-49,57-60H,15-23H2,1-13H3
InChI Key ZSDSMPMZJCNIAD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O21
Molecular Weight 1057.20 g/mol
Exact Mass 1056.55050968 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-12-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.25% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.92% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.44% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.20% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.99% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.72% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.75% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.66% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.49% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 84.84% 95.93%
CHEMBL5028 O14672 ADAM10 84.07% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.06% 94.45%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.70% 94.42%
CHEMBL5255 O00206 Toll-like receptor 4 83.42% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.75% 90.00%

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.
Hoya carnosa

Cross-Links

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PubChem 85271422
LOTUS LTS0240644
wikiData Q105382462