(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 11375844
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL462919 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| 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-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C32H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZRKREBZFMXPOX-ODVIPSCOSA-N |
| Fcsp3 | 0.40625 |
| Logs | -4.139 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.658 |
| Compound Name | (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.9338134105263185 |
| Inchi | InChI=1S/C32H40O6/c1-19(2)9-8-10-21(5)12-14-23-22(15-16-26(36-6)31(23)34)28-17-25(33)30-29(38-28)18-27(37-7)24(32(30)35)13-11-20(3)4/h9,11-12,15-16,18,28,34-35H,8,10,13-14,17H2,1-7H3/b21-12+/t28-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC)CC=C(C)C)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all