Nirurin
PubChem CID: 42608097
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| Compound Synonyms | Nirurin, SCHEMBL1971440, LMPK12140614 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C32H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POYMCXRWXZAMNO-JCYKKVNTSA-N |
| Fcsp3 | 0.53125 |
| Logs | -3.471 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.32 |
| Compound Name | Nirurin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5966095702127703 |
| Inchi | InChI=1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3/t13?,18?,19?,21-,23+,24-,25?,27?,28?,31+,32-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(C(=C(C4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)CC=C(C)C)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients