Siaresinolic acid 28-O-beta-D-glucopyranosyl ester

PubChem CID: 76330022

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Compound Synonyms	155653-86-4, Siaresinolic acid 28-O-beta-D-glucopyranosyl ester, Siaresinolic acid 28-O-, A-D-glucopyranosyl ester, CHEMBL2253398, HY-N8204, AKOS040762344, FS-7417, DA-57856, CS-0140301, E88799, Siaresinolic acid 28-O-??-D-glucopyranosyl ester, Siaresinolic acid 28-O-beta-D- glucopyranosyl ester, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Topological Polar Surface Area	157.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	45.0
Isotope Atom Count	0.0
Molecular Complexity	1210.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	14.0
Iupac Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob	0.0
Xlogp	4.3
Molecular Formula	C36H58O9
Prediction Swissadme	0.0
Inchi Key	BPRNBIVVHNFCPZ-SKCKXSBFSA-N
Fcsp3	0.9166666666666666
Logs	-4.128
Rotatable Bond Count	4.0
Logd	3.935
Compound Name	Siaresinolic acid 28-O-beta-D-glucopyranosyl ester
Prediction Hob Swissadme	0.0
Exact Mass	634.408
Formal Charge	0.0
Monoisotopic Mass	634.408
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	634.8
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Esol	-6.246276200000003
Inchi	InChI=1S/C36H58O9/c1-31(2)14-16-36(30(43)45-29-27(41)26(40)25(39)20(18-37)44-29)17-15-34(6)19(24(36)28(31)42)8-9-22-33(5)12-11-23(38)32(3,4)21(33)10-13-35(22,34)7/h8,20-29,37-42H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,33+,34-,35-,36+/m1/s1
Smiles	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O
Nring	6.0
Defined Bond Stereocenter Count	0.0

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64. Outgoing r'ship FOUND_IN to/from Sideroxylon Tomentosum (Plant) Rel Props:Source_db:npass_chem_all
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77. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
78. Outgoing r'ship FOUND_IN to/from Taraxacum Platycarpum (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Taraxacum Sikkimensis (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Taraxacum Wigg (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Terminalia Alata (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Terminalia Arjuna (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Terminalia Bellirica (Plant) Rel Props:Reference:
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85. Outgoing r'ship FOUND_IN to/from Terminalia Brachystemma (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Terminalia Calamansanay (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Terminalia Catappa (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
89. Outgoing r'ship FOUND_IN to/from Terminalia Citrina (Plant) Rel Props:Reference:
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91. Outgoing r'ship FOUND_IN to/from Terminalia Crenulata (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Terminalia Elliptica (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Terminalia Macroptera (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Terminalia Myriocarpa (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Terminalia Pallida (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Terminalia Paniculata (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Terminalia Procera (Plant) Rel Props:Reference:
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99. Outgoing r'ship FOUND_IN to/from Terminalia Travancorensis (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Trillium Camschatcense (Plant) Rel Props:Reference:
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106. Outgoing r'ship FOUND_IN to/from Uncaria Elliptica (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:

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Siaresinolic acid 28-O-beta-D-glucopyranosyl ester

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Phytochemical Properties

Associated Connections 107

Plant Connections 107