1,3,5,6-tetrahydroxy-2-[(2R)-2-hydroxy-3-methylbut-3-enyl]-4-(2-methylbut-3-en-2-yl)xanthen-9-one
PubChem CID: 162965406
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1,3,5,6-tetrahydroxy-2-[(2R)-2-hydroxy-3-methylbut-3-enyl]-4-(2-methylbut-3-en-2-yl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C23H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMHKGGITIQNIDV-CQSZACIVSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.675 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.814 |
| Compound Name | 1,3,5,6-tetrahydroxy-2-[(2R)-2-hydroxy-3-methylbut-3-enyl]-4-(2-methylbut-3-en-2-yl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.852248933333334 |
| Inchi | InChI=1S/C23H24O7/c1-6-23(4,5)16-19(28)12(9-14(25)10(2)3)18(27)15-17(26)11-7-8-13(24)20(29)21(11)30-22(15)16/h6-8,14,24-25,27-29H,1-2,9H2,3-5H3/t14-/m1/s1 |
| Smiles | CC(=C)[C@@H](CC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients