Brasiliensophyllic acid B
PubChem CID: 44566684
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| Compound Synonyms | BRASILIENSOPHYLLIC ACID B, CHEMBL516518 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(2R,3R)-6-[[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]-3-phenylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C35H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLGWKMXAOWPYPP-VWBMLIKGSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.172 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.962 |
| Compound Name | Brasiliensophyllic acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 560.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.568424882926831 |
| Inchi | InChI=1S/C35H44O6/c1-19(2)14-15-35(18-24-16-26(20(3)4)34(24,7)8)32(39)28(25(17-27(36)37)23-12-10-9-11-13-23)31-29(33(35)40)30(38)21(5)22(6)41-31/h9-14,21-22,24-26,39H,3,15-18H2,1-2,4-8H3,(H,36,37)/t21-,22-,24+,25?,26+,35?/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)(CC=C(C)C)C[C@@H]4C[C@H](C4(C)C)C(=C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients