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

Connections displayed (default: 10).

Loading graph...

Prediction Swissadme	0.0
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Inchi Key	NGEVNHYPVVOXPB-WPPJALAQSA-N
Fcsp3	0.7666666666666667
Rotatable Bond Count	6.0
Heavy Atom Count	32.0
Compound Name	[(3S,9R,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob Swissadme	0.0
Exact Mass	438.35
Formal Charge	0.0
Monoisotopic Mass	438.35
Isotope Atom Count	0.0
Molecular Complexity	817.0
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	438.7
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	8.0
Iupac Name	[(3S,9R,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	1.0
Prediction Hob	0.0
Esol	-7.203915200000002
Inchi	InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8-/t20-,21-,24-,26+,27+,28+,29-,30+/m0/s1
Smiles	C[C@@H](/C=C\[C@H](C)C(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
Xlogp	8.0
Defined Bond Stereocenter Count	1.0
Molecular Formula	C30H46O2

1. Outgoing r'ship FOUND_IN to/from Andrographis Neesiana (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Coreopsis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
4. Outgoing r'ship FOUND_IN to/from Phlogacanthus Curviflorus (Plant) Rel Props:Source_db:cmaup_ingredients

GRAYU Website