(R)-(+)-Oxypeucedanin Hydrate
PubChem CID: 53319618
Connections displayed (default: 10).
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| Compound Synonyms | (R)-(+)-Oxypeucedanin Hydrate, CHEMBL1651088 |
|---|---|
| Topological Polar Surface Area | 90.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P81908 |
| Iupac Name | 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one, hydrate |
| Prediction Hob | 1.0 |
| Molecular Formula | C16H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHHBWHODQHTHPS-BTQNPOSSSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.137 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.691 |
| Compound Name | (R)-(+)-Oxypeucedanin Hydrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 322.31 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6335014695652177 |
| Inchi | InChI=1S/C16H16O6.H2O/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11, /h3-7,13,17,19H,8H2,1-2H3, 1H2/t13-, /m1./s1 |
| Smiles | CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O.O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all