(2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 15233696
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| 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-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C35H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACDWEIMFJUNXIU-XIAQVTQDSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.996 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.389 |
| 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-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.712754571428574 |
| Inchi | InChI=1S/C35H44O7/c1-19(2)9-8-10-22(7)13-16-25-30(38)23(14-11-20(3)4)17-26(31(25)39)35-33(41)32(40)29-28(37)18-27(36)24(34(29)42-35)15-12-21(5)6/h9,11-13,17-18,33,35-39,41H,8,10,14-16H2,1-7H3/b22-13+/t33-,35+/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)CC=C(C)C)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