Phytochemical: (1R,6R,15S,16R,19R)-10-hydroxy-5,5,6,18,18-pentamethyl-16-(3-methylbut-2-enyl)-2,7,17-trioxahexacyclo[14.4.1.01,13.03,11.04,8.015,19]henicosa-3(11),4(8),9,13-tetraene-12,21-dione

Connections displayed (default: 10).

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Prediction Swissadme	0.0
Topological Polar Surface Area	82.1
Hydrogen Bond Donor Count	1.0
Inchi Key	SSBHLVYWWRGJOH-BGLHXEQJSA-N
Fcsp3	0.5714285714285714
Rotatable Bond Count	2.0
Heavy Atom Count	34.0
Compound Name	(1R,6R,15S,16R,19R)-10-hydroxy-5,5,6,18,18-pentamethyl-16-(3-methylbut-2-enyl)-2,7,17-trioxahexacyclo[14.4.1.01,13.03,11.04,8.015,19]henicosa-3(11),4(8),9,13-tetraene-12,21-dione
Prediction Hob Swissadme	0.0
Exact Mass	464.22
Formal Charge	0.0
Monoisotopic Mass	464.22
Isotope Atom Count	0.0
Molecular Complexity	1030.0
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	464.5
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	5.0
Iupac Name	(1R,6R,15S,16R,19R)-10-hydroxy-5,5,6,18,18-pentamethyl-16-(3-methylbut-2-enyl)-2,7,17-trioxahexacyclo[14.4.1.01,13.03,11.04,8.015,19]henicosa-3(11),4(8),9,13-tetraene-12,21-dione
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Prediction Hob	1.0
Esol	-6.16494783529412
Inchi	InChI=1S/C28H32O6/c1-13(2)8-9-27-15-10-16-22(30)20-18(29)11-19-21(25(4,5)14(3)32-19)23(20)33-28(16,24(27)31)12-17(15)26(6,7)34-27/h8,10-11,14-15,17,29H,9,12H2,1-7H3/t14-,15+,17-,27-,28-/m1/s1
Smiles	C[C@@H]1C(C2=C(O1)C=C(C3=C2O[C@]45C[C@@H]6[C@H](C=C4C3=O)[C@](C5=O)(OC6(C)C)CC=C(C)C)O)(C)C
Xlogp	5.5
Defined Bond Stereocenter Count	0.0
Molecular Formula	C28H32O6

1. Outgoing r'ship FOUND_IN to/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients

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