6-[[9,10-Dibenzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

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Internal ID ca794d7c-aef5-4beb-9493-51143ea64665
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[9,10-dibenzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)CO)O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)CO)O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
InChI InChI=1S/C61H84O22/c1-56(2)24-32-31-18-19-36-58(5)22-21-38(78-55-47(81-54-43(70)41(68)40(67)34(26-62)77-54)45(44(71)46(80-55)50(72)73)79-53-42(69)39(66)33(64)27-76-53)57(3,4)35(58)20-23-59(36,6)60(31,7)25-37(65)61(32,28-63)49(83-52(75)30-16-12-9-13-17-30)48(56)82-51(74)29-14-10-8-11-15-29/h8-18,32-49,53-55,62-71H,19-28H2,1-7H3,(H,72,73)
InChI Key PQSYDERHCQJURP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H84O22
Molecular Weight 1169.30 g/mol
Exact Mass 1168.54542430 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP 4.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[9,10-Dibenzoyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

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 97.47% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.92% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.70% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 90.56% 92.98%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.44% 89.44%
CHEMBL5028 O14672 ADAM10 89.39% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.34% 96.21%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.72% 95.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.67% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.17% 99.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.07% 89.67%
CHEMBL226 P30542 Adenosine A1 receptor 85.59% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.92% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.54% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.16% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.59% 99.23%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.47% 91.65%

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.
Barringtonia acutangula

Cross-Links

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PubChem 72775073
LOTUS LTS0096279
wikiData Q105213428