Phytochemical: (3S,4aS,5S,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,6b,9,10,11,11a-dodecahydro-1H-benzo[a]fluorene-3,5-diol

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Prediction Swissadme	0.0
Topological Polar Surface Area	43.7
Hydrogen Bond Donor Count	2.0
Inchi Key	WMVFFRXSRDHDPV-RYUNACSRSA-N
Fcsp3	0.9285714285714286
Rotatable Bond Count	2.0
Heavy Atom Count	31.0
Compound Name	(3S,4aS,5S,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,6b,9,10,11,11a-dodecahydro-1H-benzo[a]fluorene-3,5-diol
Prediction Hob Swissadme	0.0
Exact Mass	429.361
Formal Charge	0.0
Monoisotopic Mass	429.361
Isotope Atom Count	0.0
Molecular Complexity	707.0
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	429.7
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	12.0
Iupac Name	(3S,4aS,5S,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,6b,9,10,11,11a-dodecahydro-1H-benzo[a]fluorene-3,5-diol
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-6.0449214000000016
Inchi	InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-26,30-31H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25+,26-,27+,28-/m0/s1
Smiles	C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C
Xlogp	5.8
Defined Bond Stereocenter Count	0.0
Molecular Formula	C28H47NO2

1. Outgoing r'ship FOUND_IN to/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Diospyros Lotus (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients

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