Brasiliensophyllic acid C
PubChem CID: 44566694
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| Compound Synonyms | BRASILIENSOPHYLLIC ACID C, CHEMBL463706 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6-(3-methylbut-3-enyl)-6-(2-methylprop-1-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZNWWAGBASVLIH-JEHKQGMSSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -3.618 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.291 |
| Compound Name | Brasiliensophyllic acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.179784142857145 |
| Inchi | InChI=1S/C29H34O6/c1-16(2)12-13-29(15-17(3)4)27(33)23(21(14-22(30)31)20-10-8-7-9-11-20)26-24(28(29)34)25(32)18(5)19(6)35-26/h7-11,15,18-19,21,33H,1,12-14H2,2-6H3,(H,30,31)/t18-,19-,21?,29?/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CCC(=C)C)C=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients