Calyxin H
PubChem CID: 10793085
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| Compound Synonyms | Calyxin H, 202596-22-3, (E)-1-[2,4-dihydroxy-3-[(E,1S,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEBI:69575, AKOS040761449, Q27137918, (E)-1-(2,4-Dihydroxy-3-((1S,5S,E)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-en-1-yl)-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(E,1S,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C35H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIHJUBYCOAJPQW-ZMWVNLCDSA-N |
| Fcsp3 | 0.1714285714285714 |
| Logs | -3.889 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.745 |
| Compound Name | Calyxin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.482287142857145 |
| Inchi | InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m1/s1 |
| Smiles | COC1=C(C(=C(C(=C1)O)[C@@H](/C=C/C[C@H](CCC2=CC=CC=C2)O)C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O |
| 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