Balanophotannin F
PubChem CID: 24862009
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| Compound Synonyms | Balanophotannin F, 2-((5R,7S,8R,9R,10S,13S,14S)-7-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-8,9,18,19-tetrahydroxy-2,12,15-trioxo-3,6,11,16-tetraoxatetracyclo(12.6.1.05,10.017,21)henicosa-1(20),17(21),18-trien-13-yl)acetic acid, 2-[(5R,7S,8R,9R,10S,13S,14S)-7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-8,9,18,19-tetrahydroxy-2,12,15-trioxo-3,6,11,16-tetraoxatetracyclo[12.6.1.05,10.017,21]henicosa-1(20),17(21),18-trien-13-yl]acetic acid, CHEMBL449893 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(5R,7S,8R,9R,10S,13S,14S)-7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-8,9,18,19-tetrahydroxy-2,12,15-trioxo-3,6,11,16-tetraoxatetracyclo[12.6.1.05,10.017,21]henicosa-1(20),17(21),18-trien-13-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H24O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOLLYZCOBHDSOG-QUKFQQCQSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.637 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.925 |
| Compound Name | Balanophotannin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.101 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 632.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.310727933333336 |
| Inchi | InChI=1S/C28H24O17/c29-12-3-1-9(5-13(12)30)2-4-17(34)43-28-22(37)21(36)23-15(42-28)8-41-25(38)10-6-14(31)20(35)24-18(10)19(27(40)45-24)11(7-16(32)33)26(39)44-23/h1-6,11,15,19,21-23,28-31,35-37H,7-8H2,(H,32,33)/b4-2+/t11-,15+,19-,21+,22+,23+,28-/m0/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)OC(=O)[C@H]([C@H]4C5=C(C(=C(C=C5C(=O)O1)O)O)OC4=O)CC(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients