(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 11476850
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL463344 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C28H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLFXLELSWAZFCU-SMVBDFJKSA-N |
| Fcsp3 | 0.3928571428571428 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.683935270588236 |
| Inchi | InChI=1S/C28H34O6/c1-17(2)8-7-9-18(3)10-11-21-20(12-13-24(32-5)28(21)33-6)25-16-23(30)27-22(29)14-19(31-4)15-26(27)34-25/h8,10,12-15,25,29H,7,9,11,16H2,1-6H3/b18-10+/t25-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1OC)OC)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients