(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 11466771
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL457816, SCHEMBL8467487 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| 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]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C33H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLFBWSAWMMKPPY-IODSTIJBSA-N |
| Fcsp3 | 0.4242424242424242 |
| Logs | -4.666 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.85 |
| Compound Name | (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.15038890769231 |
| Inchi | InChI=1S/C33H42O6/c1-20(2)10-9-11-22(5)13-15-24-23(16-17-27(36-6)33(24)38-8)29-18-26(34)31-30(39-29)19-28(37-7)25(32(31)35)14-12-21(3)4/h10,12-13,16-17,19,29,35H,9,11,14-15,18H2,1-8H3/b22-13+/t29-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1OC)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