(1R,4R)-1,6,8-trihydroxy-1,4,7-tris(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione
PubChem CID: 162860290
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4R)-1,6,8-trihydroxy-1,4,7-tris(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVVQDWLWAUCZAV-WRHNGFHOSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.57 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.781 |
| Compound Name | (1R,4R)-1,6,8-trihydroxy-1,4,7-tris(3-methylbut-2-enyl)-3,4-dihydroxanthene-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1706058588235315 |
| Inchi | InChI=1S/C28H34O6/c1-15(2)7-9-18-13-22(30)28(33,12-11-17(5)6)24-26(32)23-21(34-27(18)24)14-20(29)19(25(23)31)10-8-16(3)4/h7-8,11,14,18,29,31,33H,9-10,12-13H2,1-6H3/t18-,28+/m1/s1 |
| Smiles | CC(=CC[C@@H]1CC(=O)[C@](C2=C1OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)(CC=C(C)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients