Nervilifordin C
PubChem CID: 44179424
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| Compound Synonyms | NERVILIFORDIN C, 3-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one, 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one, CHEMBL539431, 1149669-51-1 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | LSPBTBSEMHJXDA-QTWJRNDXSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | Nervilifordin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.164 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 640.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.261302511111116 |
| Inchi | InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)26(19(17)35)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,20+,21-,22-,23-,25-,27+,28+/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)O)O)O |
| Xlogp | -1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H32O17 |
- 1. Outgoing r'ship
FOUND_INto/from Nervilia Fordii (Plant) Rel Props:Source_db:cmaup_ingredients