2-(2-phenylethyl)-7-[[(6R,7S)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]-6-[[(6S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one
PubChem CID: 5316895
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-(2-phenylethyl)-7-[[(6R,7S)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]-6-[[(6S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C51H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMADWMNHGFIIFR-KUFGEZAFSA-N |
| Fcsp3 | 0.2745098039215686 |
| Logs | -4.007 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.141 |
| Compound Name | 2-(2-phenylethyl)-7-[[(6R,7S)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]-6-[[(6S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 882.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.331857615384618 |
| Inchi | InChI=1S/C51H46O14/c52-34-22-30(19-16-27-10-4-1-5-11-27)61-37-26-39(65-51-41-36(54)24-32(21-18-29-14-8-3-9-15-29)63-49(41)45(58)43(56)47(51)60)38(25-33(34)37)64-50-40-35(53)23-31(20-17-28-12-6-2-7-13-28)62-48(40)44(57)42(55)46(50)59/h1-15,22-26,42-47,50-51,55-60H,16-21H2/t42?,43-,44-,45?,46+,47-,50?,51?/m1/s1 |
| Smiles | C1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC4[C@@H]([C@@H](C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O)OC7[C@H](C([C@H](C8=C7C(=O)C=C(O8)CCC9=CC=CC=C9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients