Surangin D
PubChem CID: 66559532
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| Compound Synonyms | SURANGIN D, 6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-((1S)-1-hydroxypropyl)-8-(3-methylbutanoyl)chromen-2-one, 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbutanoyl)chromen-2-one, CHEMBL2064610 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbutanoyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNPIUSPLDNMPCQ-KDMTZKAISA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.567 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.83 |
| Compound Name | Surangin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.624432224242426 |
| Inchi | InChI=1S/C27H36O6/c1-7-20(28)19-14-22(30)33-27-23(19)25(31)18(12-11-17(6)10-8-9-15(2)3)26(32)24(27)21(29)13-16(4)5/h9,11,14,16,20,28,31-32H,7-8,10,12-13H2,1-6H3/b17-11+/t20-/m0/s1 |
| Smiles | CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)C/C=C(\C)/CCC=C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients