(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 11351463
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL517472 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KCIUHPNLNSGZBY-CKRLVEJWSA-N |
| Fcsp3 | 0.3703703703703703 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -6.614182309090911 |
| Inchi | InChI=1S/C27H32O6/c1-16(2)7-6-8-17(3)9-10-20-19(11-12-23(32-5)27(20)30)24-15-22(29)26-21(28)13-18(31-4)14-25(26)33-24/h7,9,11-14,24,28,30H,6,8,10,15H2,1-5H3/b17-9+/t24-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)/C)C |
| Xlogp | 6.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C27H32O6 |
- 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