Phenol, 2-methoxy-4-[(5R,6R,7S)-5,6,7,8-tetrahydro-6,7-dimethylnaphtho[2,3-d]-1,3-dioxol-5-yl]-, rel-
PubChem CID: 44447181
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL428239, DTXSID701112942, 80483-35-8, Phenol, 2-methoxy-4-[(5R,6R,7S)-5,6,7,8-tetrahydro-6,7-dimethylnaphtho[2,3-d]-1,3-dioxol-5-yl]-, rel- |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., P05067 |
| Iupac Name | 4-[(5S,6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTNZPWXCSNAVLW-JGRMJRGVSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.771 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.097 |
| Compound Name | Phenol, 2-methoxy-4-[(5R,6R,7S)-5,6,7,8-tetrahydro-6,7-dimethylnaphtho[2,3-d]-1,3-dioxol-5-yl]-, rel- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.056330400000001 |
| Inchi | InChI=1S/C20H22O4/c1-11-6-14-8-18-19(24-10-23-18)9-15(14)20(12(11)2)13-4-5-16(21)17(7-13)22-3/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3/t11-,12+,20+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C=C2[C@@H]([C@H]1C)C4=CC(=C(C=C4)O)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all