Phytochemical: methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate

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Compound Synonyms	CHEMBL3780710
Prediction Swissadme	1.0
Topological Polar Surface Area	123.0
Hydrogen Bond Donor Count	2.0
Inchi Key	IRQDLEBBCDCFMG-SVBHYKRNSA-N
Fcsp3	0.6956521739130435
Rotatable Bond Count	4.0
Heavy Atom Count	31.0
Compound Name	methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
Prediction Hob Swissadme	1.0
Exact Mass	434.194
Formal Charge	0.0
Monoisotopic Mass	434.194
Isotope Atom Count	0.0
Molecular Complexity	792.0
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	434.5
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	7.0
Iupac Name	methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
Total Atom Stereocenter Count	7.0
Total Bond Stereocenter Count	0.0
Prediction Hob	1.0
Esol	-3.0821618387096787
Inchi	InChI=1S/C23H30O8/c1-11(24)31-19-18(26)17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(19,22)28/h7,9,13,16-19,26,28H,6,8,10H2,1-5H3/t13-,16+,17+,18+,19-,22-,23+/m0/s1
Smiles	CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C)O
Xlogp	1.1
Defined Bond Stereocenter Count	0.0
Molecular Formula	C23H30O8

1. Outgoing r'ship FOUND_IN to/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients

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