4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

PubChem CID: 11576609

Connections displayed (default: 10).

Loading graph...

Compound Synonyms	CHEMBL481055
Topological Polar Surface Area	126.0
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	34.0
Isotope Atom Count	0.0
Molecular Complexity	822.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Nih Violation	False
Prediction Hob	0.0
Xlogp	2.5
Is Pains	False
Molecular Formula	C26H40O8
Prediction Swissadme	1.0
Inchi Key	PSPNWQVUNLLFDJ-UGDXCDMNSA-N
Fcsp3	0.8076923076923077
Rotatable Bond Count	6.0
Compound Name	4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Prediction Hob Swissadme	0.0
Exact Mass	480.272
Formal Charge	0.0
Brenk Violation	True
Monoisotopic Mass	480.272
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	480.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Esol	-3.9987076000000004
Inchi	InChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3/t16-,17-,18-,19-,20-,21+,22-,24+,26+/m1/s1
Smiles	C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Defined Bond Stereocenter Count	0.0

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

Back to Browse Back to Home

GRAYU Website