Tenuiphenone B
PubChem CID: 11642656
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| Compound Synonyms | Tenuiphenone B, 870298-00-3, HY-N12433, CS-0906603, G89175, (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C25H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACDGKRITKJCDLI-QUVGRWIJSA-N |
| Fcsp3 | 0.48 |
| Logs | -1.388 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.789 |
| Compound Name | Tenuiphenone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6092000000000022 |
| Inchi | InChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-2-1-3-8(28)4-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m1/s1 |
| Smiles | C1=CC(=CC(=C1)O)C(=O)C2=C(C(=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients