(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 118737342
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| Compound Synonyms | CHEMBL3426652 |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C28H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCEXCDQSKZHSRB-PSVLUTBBSA-N |
| Fcsp3 | 0.5357142857142857 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.195 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 594.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0698234857142865 |
| Inchi | InChI=1S/C28H34O14/c1-13(30)42-28(2)10-17(39-19(31)9-6-14-4-7-15(37-3)8-5-14)20-16(25(35)36)12-38-26(21(20)28)41-27-24(34)23(33)22(32)18(11-29)40-27/h4-9,12,17-18,20-24,26-27,29,32-34H,10-11H2,1-3H3,(H,35,36)/b9-6+/t17-,18-,20+,21-,22-,23+,24-,26+,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Lupulina (Plant) Rel Props:Source_db:cmaup_ingredients