(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 163036521
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDEMLXLPHDUUPG-URLMMPGGSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.834 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.443 |
| Compound Name | (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.261314885714287 |
| Inchi | InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(16-21(26(20)32)11-8-18(3)4)29-28(34)27(33)24-13-14-25(31)23(30(24)35-29)12-9-19(5)6/h7-9,13-16,28-29,31-32,34H,10-12H2,1-6H3/t28-,29+/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Salicifolium (Plant) Rel Props:Source_db:cmaup_ingredients