Alpinnanin C
PubChem CID: 11678391
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alpinnanin C, (E)-1-[2,4-dihydroxy-3-[(E,3R,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-1-en-3-yl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one, (E)-1-(2,4-dihydroxy-3-((E,3R,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-1-en-3-yl)-6-methoxyphenyl)-3-phenylprop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(E,3R,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-1-en-3-yl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C35H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDFKJDLKJINYCG-XZCZWPEWSA-N |
| Fcsp3 | 0.1714285714285714 |
| Logs | -4.327 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.211 |
| Compound Name | Alpinnanin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.65800693170732 |
| Inchi | InChI=1S/C35H34O6/c1-41-32-23-31(39)33(35(40)34(32)30(38)21-16-25-10-6-3-7-11-25)27(17-12-26-13-18-28(36)19-14-26)22-29(37)20-15-24-8-4-2-5-9-24/h2-14,16-19,21,23,27,29,36-37,39-40H,15,20,22H2,1H3/b17-12+,21-16+/t27-,29-/m0/s1 |
| Smiles | COC1=C(C(=C(C(=C1)O)[C@H](C[C@H](CCC2=CC=CC=C2)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Source_db:cmaup_ingredients