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14-[3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethyl-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',10,16-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 46a203a6-cf5d-493f-80c3-1d38b98e854e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 14-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethyl-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',10,16-triol
SMILES (Canonical) CC1COC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)O)C)C)C(C1OC1C(C(C(C(O1)C)O)O)O)O
SMILES (Isomeric) CC1COC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)O)C)C)C(C1OC1C(C(C(C(O1)C)O)O)O)O
InChI InChI=1S/C51H82O25/c1-16-15-67-51(44(66)41(16)73-45-38(63)35(60)31(56)18(3)68-45)17(2)30-25(76-51)11-23-22-8-7-20-9-21(54)10-29(49(20,5)24(22)12-28(55)50(23,30)6)72-48-43(37(62)34(59)27(14-53)71-48)75-47-40(65)42(32(57)19(4)69-47)74-46-39(64)36(61)33(58)26(13-52)70-46/h7,16-19,21-48,52-66H,8-15H2,1-6H3
InChI Key VTZSPYJYCKZCGK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O25
Molecular Weight 1095.20 g/mol
Exact Mass 1094.51451810 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP -4.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethyl-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',10,16-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.36% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 94.17% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.34% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.07% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 88.71% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.57% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.13% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.93% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.37% 97.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.19% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.93% 99.17%
CHEMBL2581 P07339 Cathepsin D 80.58% 98.95%

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.
Brodiaea californica

Cross-Links

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PubChem 85166347
LOTUS LTS0073387
wikiData Q105293130