(+/-) cis-Grandmarin
PubChem CID: 21574272
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| Compound Synonyms | CHEMBL443457, (+/-) CIS-GRANDMARIN |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | RRUHFAXVNXSPNG-JSGCOSHPSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | (+/-) cis-Grandmarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,10S)-9,10-dihydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.3589603523809521 |
| Inchi | InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3/t12-,14-/m0/s1 |
| Smiles | CC1([C@H]([C@H](C2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)O)O)C |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H16O6 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Tamurana (Plant) Rel Props:Source_db:cmaup_ingredients