(2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 15233695
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCAWJGVYBDDVDC-KGCSWYIWSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.838 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.763 |
| Compound Name | (2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.901188200000002 |
| Inchi | InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)10-12-21-26(33)19(11-9-17(3)4)13-22(27(21)34)30-29(36)28(35)25-23(32)14-20(31)15-24(25)37-30/h7,9-10,13-15,29-34,36H,6,8,11-12H2,1-5H3/b18-10+/t29-,30+/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC(=C1O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)CC=C(C)C)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients