4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 25209201
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| Compound Synonyms | CHEMBL3236502 |
|---|---|
| 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 | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Is Pains | True |
| Molecular Formula | C29H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFIXCYWLTZMGQX-WOJGMQOQSA-N |
| Fcsp3 | 0.3448275862068966 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.236 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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)11-13-20-23(34-6)15-22(30)24-26(32)21-14-19(12-10-17(3)4)25(31)27(33)29(21)35-28(20)24/h8,10-11,14-15,30-31,33H,7,9,12-13H2,1-6H3/b18-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=C(C2=C1OC3=C(C2=O)C=C(C(=C3O)O)CC=C(C)C)O)OC)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 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 Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients