10-hydroxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one
PubChem CID: 101617058
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 10-hydroxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C26H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVWGLNARQPBBMZ-MYDOPKHDSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.207 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.381 |
| Compound Name | 10-hydroxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.125474400000001 |
| Inchi | InChI=1S/C26H30O14/c1-9-5-11-6-10-3-2-4-12(15(10)19(30)16(11)24(35)37-9)38-26-23(34)21(32)18(29)14(40-26)8-36-25-22(33)20(31)17(28)13(7-27)39-25/h2-6,13-14,17-18,20-23,25-34H,7-8H2,1H3/t13-,14-,17-,18-,20+,21+,22-,23-,25-,26-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C3C(=C2)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)C(=O)O1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients