(R)-(+)-6'-hydroxy-7'-methoxybergamottin
PubChem CID: 53316972
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| Compound Synonyms | CHEMBL1651089, CHEBI:70474, (R)-(+)-6'-hydroxy-7'-methoxybergamottin, 6''-hydroxy-7''-methoxybergamottin, BDBM50335597, Q27138811 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P81908 |
| Iupac Name | 4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DXUCGAHPDLXISA-CECLQJIQSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.31 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.279 |
| Compound Name | (R)-(+)-6'-hydroxy-7'-methoxybergamottin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.437524228571429 |
| Inchi | InChI=1S/C22H26O6/c1-14(5-7-19(23)22(2,3)25-4)9-11-27-21-15-6-8-20(24)28-18(15)13-17-16(21)10-12-26-17/h6,8-10,12-13,19,23H,5,7,11H2,1-4H3/b14-9+/t19-/m1/s1 |
| Smiles | C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CC[C@H](C(C)(C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Source_db:npass_chem_all