(E)-1-[(2R,3R)-3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 163038236
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-1-[(2R,3R)-3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNJAWBNQVIXVSK-RMUZRLKBSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.951 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.562 |
| Compound Name | (E)-1-[(2R,3R)-3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.731362800000001 |
| Inchi | InChI=1S/C25H28O5/c1-16(2)5-4-14-25(3)23(28)15-20-22(30-25)13-11-19(24(20)29)21(27)12-8-17-6-9-18(26)10-7-17/h5-13,23,26,28-29H,4,14-15H2,1-3H3/b12-8+/t23-,25-/m1/s1 |
| Smiles | CC(=CCC[C@@]1([C@@H](CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients