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9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one

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 d2cce107-0365-41fd-b6ab-d852254993c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7(CCC(C7C(CC6(C5(CC(=O)C4C3(C)C)C)C)O)C(C)(C)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7(CCC(C7C(CC6(C5(CC(=O)C4C3(C)C)C)C)O)C(C)(C)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)O)O)O)O
InChI InChI=1S/C47H78O17/c1-20-30(52)33(55)35(57)39(60-20)63-37-31(53)24(51)19-59-41(37)62-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-40-36(58)34(56)32(54)25(18-48)61-40)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-22,24-41,48-49,51-58H,10-19H2,1-9H3
InChI Key VWDCLHSRKDIWAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78O17
Molecular Weight 915.10 g/mol
Exact Mass 914.52390102 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one

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 99.09% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.16% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.46% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.43% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 93.36% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.42% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.80% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.60% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.46% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.18% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.46% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.58% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 87.52% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.44% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.19% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.65% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.46% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.57% 100.00%

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.
Glinus lotoides

Cross-Links

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PubChem 163041422
LOTUS LTS0224210
wikiData Q105298008