Linarin 4'''-acetate
PubChem CID: 21630042
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| Compound Synonyms | Linarin 4'''-acetate, CHEMBL4740930, AKOS040763430, 79541-06-3 |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C30H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZOBONFUOPKXNI-SPTABNQFSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.349 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.396 |
| Compound Name | Linarin 4'''-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 634.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0214505111111136 |
| Inchi | InChI=1S/C30H34O15/c1-12-28(42-13(2)31)25(36)27(38)29(41-12)40-11-21-23(34)24(35)26(37)30(45-21)43-16-8-17(32)22-18(33)10-19(44-20(22)9-16)14-4-6-15(39-3)7-5-14/h4-10,12,21,23-30,32,34-38H,11H2,1-3H3/t12-,21+,23+,24-,25-,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients