5-hydroxy-2,2-dimethyl-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrano[3,2-g]chromen-6-one
PubChem CID: 162878198
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2,2-dimethyl-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C26H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPBFNCOSMJEHAG-GOZZSVHWSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.977 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.205 |
| Compound Name | 5-hydroxy-2,2-dimethyl-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8459896888888894 |
| Inchi | InChI=1S/C26H26O10/c1-26(2)8-7-14-16(36-26)9-17-19(20(14)28)21(29)15(11-33-17)12-3-5-13(6-4-12)34-25-24(32)23(31)22(30)18(10-27)35-25/h3-9,11,18,22-25,27-28,30-32H,10H2,1-2H3/t18-,22-,23+,24-,25-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calicotome Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Source_db:cmaup_ingredients