Phytochemical: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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Prediction Swissadme	0.0
Topological Polar Surface Area	138.0
Hydrogen Bond Donor Count	6.0
Inchi Key	ZJISPMMPECVLMY-WVHOCYTBSA-N
Fcsp3	0.8928571428571429
Rotatable Bond Count	6.0
Heavy Atom Count	35.0
Compound Name	(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Prediction Hob Swissadme	0.0
Exact Mass	494.324
Formal Charge	0.0
Monoisotopic Mass	494.324
Isotope Atom Count	0.0
Molecular Complexity	873.0
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	494.7
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	7.0
Iupac Name	(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-3.1850478000000018
Inchi	InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15?,16?,17?,19-,21+,22-,23-,24?,25+,26+,27?,28+/m0/s1
Smiles	CC(CC(C(C)([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO
Xlogp	1.1
Defined Bond Stereocenter Count	0.0
Molecular Formula	C28H46O7

1. Outgoing r'ship FOUND_IN to/from Ajuga Chamaepitys (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Diploclisia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients

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