(1R,4aS,9aR)-3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,8,9a-trihydroxy-1-(3,4,5-trihydroxyphenyl)-4,4a-dihydro-1H-fluoren-9-one
PubChem CID: 46223215
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,9aR)-3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,8,9a-trihydroxy-1-(3,4,5-trihydroxyphenyl)-4,4a-dihydro-1H-fluoren-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUMHIXYHDHGIOY-MGWJCWDMSA-N |
| Fcsp3 | 0.1481481481481481 |
| Logs | -4.07 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.6 |
| Compound Name | (1R,4aS,9aR)-3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,8,9a-trihydroxy-1-(3,4,5-trihydroxyphenyl)-4,4a-dihydro-1H-fluoren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.081476800000001 |
| Inchi | InChI=1S/C27H22O9/c28-15-3-12(4-16(29)9-15)1-2-13-5-19(14-7-22(32)25(34)23(33)8-14)27(36)20(6-13)18-10-17(30)11-21(31)24(18)26(27)35/h1-5,7-11,19-20,28-34,36H,6H2/b2-1+/t19-,20+,27+/m1/s1 |
| Smiles | C1[C@H]2C3=C(C(=CC(=C3)O)O)C(=O)[C@@]2([C@H](C=C1/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coprosma Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients