Phytochemical: [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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Prediction Swissadme	0.0
Topological Polar Surface Area	177.0
Hydrogen Bond Donor Count	7.0
Inchi Key	LARPFJIXBULVPK-SVELRHAISA-N
Fcsp3	0.9166666666666666
Rotatable Bond Count	5.0
Heavy Atom Count	46.0
Compound Name	[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme	0.0
Exact Mass	650.403
Formal Charge	0.0
Monoisotopic Mass	650.403
Isotope Atom Count	0.0
Molecular Complexity	1240.0
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	650.8
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	5.0
Iupac Name	[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count	16.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-5.725070000000003
Inchi	InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19?,21-,22?,23?,24?,25-,26-,27-,28?,29+,31?,32?,33?,34?,35?,36?/m1/s1
Smiles	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O
Xlogp	3.5
Defined Bond Stereocenter Count	0.0
Molecular Formula	C36H58O10

1. Outgoing r'ship FOUND_IN to/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients

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