Phytochemical: (3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

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Prediction Swissadme	0.0
Topological Polar Surface Area	143.0
Hydrogen Bond Donor Count	4.0
Inchi Key	HGFWSEPBYRBDOL-MMEFBCANSA-N
Fcsp3	0.8095238095238095
Rotatable Bond Count	3.0
Heavy Atom Count	30.0
Compound Name	(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
Prediction Hob Swissadme	0.0
Exact Mass	426.189
Formal Charge	0.0
Monoisotopic Mass	426.189
Isotope Atom Count	0.0
Molecular Complexity	723.0
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	426.5
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	12.0
Iupac Name	(3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-1.8765644000000004
Inchi	InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-10,12-19,21-22,24-26H,1,4-6H2,2-3H3/t8-,9+,10+,12+,13-,14+,15-,16-,17+,18-,19-,21+/m1/s1
Smiles	C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@H]3C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Xlogp	-0.7
Defined Bond Stereocenter Count	0.0
Molecular Formula	C21H30O9

1. Outgoing r'ship FOUND_IN to/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients

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