1,3,6-trihydroxy-8-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 11103053
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-8-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOCULGMWCPVQGI-CRSJRTBWSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.083 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.211 |
| Compound Name | 1,3,6-trihydroxy-8-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.274798577777779 |
| Inchi | InChI=1S/C29H34O7/c1-16(2)9-11-19-21(31)13-24-26(27(19)33)28(34)25-20(29(35-5)22(32)14-23(25)36-24)12-10-17(3)7-6-8-18(4)15-30/h8-10,13-14,30-33H,6-7,11-12,15H2,1-5H3/b17-10+,18-8- |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)C/C=C(\C)/CC/C=C(/C)\CO)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients