(2R,3R)-3-[(2R,3S)-6,8-dihydroxy-3-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 163051852
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-3-[(2R,3S)-6,8-dihydroxy-3-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C33H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUUBATVWRQNEAM-VVJJFGEOSA-N |
| Fcsp3 | 0.2121212121212121 |
| Logs | -5.45 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.339 |
| Compound Name | (2R,3R)-3-[(2R,3S)-6,8-dihydroxy-3-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.105740742857145 |
| Inchi | InChI=1S/C33H28O9/c1-40-21-7-3-16(4-8-21)23-12-18-11-19(34)13-24(36)27(18)31(38)28(23)30-32(39)29-25(37)14-20(35)15-26(29)42-33(30)17-5-9-22(41-2)10-6-17/h3-11,13-15,23,28,30,33-37H,12H2,1-2H3/t23-,28-,30+,33+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)[C@H]2[C@@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients