Citrifolinin B Epimer B
PubChem CID: 10873461
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| Compound Synonyms | citrifolinin b epimer b, Methyl (1's,2R,2's,3S,4's,6's,7's)-3-hydroxy-7'-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3',8'-dioxaspiro(oxirane-2,5'-tricyclo(4.4.0.0,)decan)-9'-ene-10'-carboxylic acid, Methyl (1's,2R,2's,3S,4's,6's,7's)-3-hydroxy-7'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3',8'-dioxaspiro[oxirane-2,5'-tricyclo[4.4.0.0,]decan]-9'-ene-10'-carboxylic acid, methyl (1aS,3'S,5S,6R,6aS)-3'-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(1b,5,5a,6a-tetrahydro-1aH-oxireno(3,4)cyclopenta(1,3-d)pyran-6,2'-oxirane)-2-carboxylate, methyl (1aS,3'S,5S,6R,6aS)-3'-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-6,2'-oxirane]-2-carboxylate, CHEMBL517315, 366469-88-7 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (2S,3'S,4S,5R,7S)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C17H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXNDFLAYYHSFII-HRVAGKKISA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.522 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.593 |
| Compound Name | Citrifolinin B Epimer B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 418.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.10667620000000083 |
| Inchi | InChI=1S/C17H22O12/c1-24-13(22)4-3-25-14(7-6(4)11-12(27-11)17(7)16(23)29-17)28-15-10(21)9(20)8(19)5(2-18)26-15/h3,5-12,14-16,18-21,23H,2H2,1H3/t5-,6?,7?,8-,9+,10-,11+,12+,14+,15+,16+,17-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H](C2C1[C@H]3[C@@H]([C@@]24[C@H](O4)O)O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all