5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 16085274
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| Compound Synonyms | CHEMBL4465643 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPJUYIVPJIWJIC-WOJGMQOQSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -2.385 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.637 |
| Compound Name | 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.037327000000001 |
| Inchi | InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-19-21(30)14-22(31)26-27(33)25-20(12-10-17(3)4)28(34-6)23(32)15-24(25)35-29(19)26/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients