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[2-[6-[6-[6-[8-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-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 99b59919-9452-4693-8d63-7e7d6787d9de
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [2-[6-[6-[6-[8-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)OCOC7CC(OC(C7O6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)OCOC7CC(OC(C7O6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O
InChI InChI=1S/C65H106O24/c1-31-53(68)59(74-15)60(83-38(8)66)61(81-31)87-56-34(4)79-51(27-46(56)72-13)85-54-32(2)77-50(25-44(54)70-11)84-55-33(3)78-52(26-45(55)71-12)86-57-36(6)88-65(29-48(57)73-14)76-30-75-47-28-49(80-35(5)58(47)89-65)82-37(7)64(69)23-20-43-41-17-16-39-24-40(67)18-21-62(39,9)42(41)19-22-63(43,64)10/h16,31-37,40-61,67-69H,17-30H2,1-15H3
InChI Key ZZNYTIQKQNIAFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H106O24
Molecular Weight 1271.50 g/mol
Exact Mass 1270.70740424 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[6-[6-[6-[8-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL204 P00734 Thrombin 97.45% 96.01%
CHEMBL1914 P06276 Butyrylcholinesterase 97.37% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.85% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.37% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.09% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.36% 96.77%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.91% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.54% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.91% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 90.44% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.36% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.90% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.82% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.84% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.71% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.60% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.97% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.30% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.00% 92.88%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.97% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.13% 93.56%
CHEMBL5028 O14672 ADAM10 82.98% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.72% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 82.69% 92.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.51% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.85% 91.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.41% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.33% 96.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.26% 97.28%
CHEMBL1871 P10275 Androgen Receptor 80.77% 96.43%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.46% 97.56%

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.
Periploca sepium

Cross-Links

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PubChem 155978735
LOTUS LTS0179899
wikiData Q105386946