Phytochemical: (3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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Prediction Swissadme	1.0
Topological Polar Surface Area	52.8
Hydrogen Bond Donor Count	2.0
Inchi Key	DWWGVLXWLZBQTA-BPYQHENFSA-N
Fcsp3	0.8888888888888888
Rotatable Bond Count	2.0
Heavy Atom Count	30.0
Compound Name	(3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Prediction Hob Swissadme	0.0
Exact Mass	413.329
Formal Charge	0.0
Monoisotopic Mass	413.329
Isotope Atom Count	0.0
Molecular Complexity	743.0
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	413.6
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	10.0
Iupac Name	(3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Prediction Hob	0.0
Esol	-5.132805200000002
Inchi	InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)21-8-9-22-20-7-6-18-13-19(29)11-12-26(18,3)23(20)14-25(30)27(21,22)4/h6,16-17,19-23,25,29-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22-,23-,25-,26-,27+/m0/s1
Smiles	C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C
Xlogp	4.5
Defined Bond Stereocenter Count	0.0
Molecular Formula	C27H43NO2

1. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients

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