Sphaerophorin
PubChem CID: 371611
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| Compound Synonyms | sphaerophorin, NSC646004, 2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxybenzoic acid, 2-Heptyl-6-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)benzoic acid, 2-heptyl-6-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]benzoic acid, 529-56-6, CHEMBL1989975, CHEBI:144229, DTXSID601143245, NSC-646004, NCI60_015817, 2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methyl-benzoyl)oxy-benzoic acid |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNAYIVMXSQCRRC-UHFFFAOYSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.265 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.267 |
| Compound Name | Sphaerophorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.458814000000002 |
| Inchi | InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-17(13-19(25)21(15)22(26)27)30-23(28)20-14(2)10-16(29-3)12-18(20)24/h10-13,24-25H,4-9H2,1-3H3,(H,26,27) |
| Smiles | CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)OC)O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nicandra Physalodes (Plant) Rel Props:Source_db:npass_chem_all