calenduloside G6'-O-methyl ester

PubChem CID: 16220256

Connections displayed (default: 10).

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Compound Synonyms	calenduloside G6'-O-methyl ester, CHEMBL501609, DTXSID101108115, 155740-15-1, I(2)-D-Glucopyranosiduronic acid, (3I(2))-17-carboxy-28-norolean-12-en-3-yl 3-O-I(2)-D-galactopyranosyl-, 6-methyl ester
Topological Polar Surface Area	222.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	57.0
Isotope Atom Count	0.0
Molecular Complexity	1580.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	18.0
Uniprot Id	n.a.
Iupac Name	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob	0.0
Xlogp	4.9
Molecular Formula	C43H68O14
Prediction Swissadme	0.0
Inchi Key	LZWQMJKDWBMYDJ-BYKOXTSZSA-N
Fcsp3	0.9069767441860463
Logs	-3.954
Rotatable Bond Count	8.0
Logd	3.515
Compound Name	calenduloside G6'-O-methyl ester
Prediction Hob Swissadme	0.0
Exact Mass	808.461
Formal Charge	0.0
Monoisotopic Mass	808.461
Hydrogen Bond Acceptor Count	14.0
Molecular Weight	809.0
Covalent Unit Count	1.0
Total Atom Stereocenter Count	18.0
Total Bond Stereocenter Count	0.0
Esol	-7.395918600000002
Inchi	InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,35-,36+,40-,41+,42+,43-/m0/s1
Smiles	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O
Nring	7.0
Defined Bond Stereocenter Count	0.0

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16. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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51. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

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calenduloside G6'-O-methyl ester

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Phytochemical Properties

Associated Connections 52

Plant Connections 52