Phyllanthostatin 6
PubChem CID: 6449943
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| Compound Synonyms | Phyllanthostatin 6, 132282-94-1, beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate)-, (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'alpha,7'aalpha))-, (2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-((3-phenylprop-2-enoyl)oxy)-hexahydrodispiro(oxane-2,2'-(1)benzofuran-3',2''-oxirane)-6'-carboxylic acid, (2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (2S,3'r,3'as,4R,5R,6's,7'ar)-5-methyl-4-[(3-phenylprop-2-enoyl)oxy]-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylic acid, beta-D-Glucopyranose, 2-O-(6-deoxy-beta-D-glucopyranosyl)-, 1-(decahydro-5''-methyl-4''-((1-oxo-3-phenyl-2-propenyl)oxy)dispiro(oxirane-2,3'(2'H)-benzofuran-2',2''-(2H)pyran)-6'-carboxylate), (2'S-(2'alpha(4''R*(E),5''S*),3'beta,3'aalpha,6'.alpha)) |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C36H48O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJJGFQQALVPPLB-DHZHZOJOSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -2.957 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.412 |
| Compound Name | Phyllanthostatin 6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.80812141538462 |
| Inchi | InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+ |
| Smiles | CC1COC2(CC1OC(=O)/C=C/C3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients