(5aS,10bS)-1,3,9-trihydroxy-8,10-dimethoxy-5a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-10bH-indeno[2,3-b][1]benzofuran-6-one
PubChem CID: 56925408
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (5aS,10bS)-1,3,9-trihydroxy-8,10-dimethoxy-5a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-10bH-indeno[2,3-b][1]benzofuran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C29H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRQAFLHJGNYVJK-HVDMQONLSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -2.298 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.282 |
| Compound Name | (5aS,10bS)-1,3,9-trihydroxy-8,10-dimethoxy-5a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-10bH-indeno[2,3-b][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 654.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2875022782608743 |
| Inchi | InChI=1S/C29H34O17/c1-8-18(32)21(35)23(37)27(43-8)42-7-14-19(33)22(36)24(38)28(44-14)46-29-17(16-11(31)4-9(30)5-12(16)45-29)15-10(26(29)39)6-13(40-2)20(34)25(15)41-3/h4-6,8,14,17-19,21-24,27-28,30-38H,7H2,1-3H3/t8-,14+,17-,18-,19+,21+,22-,23+,24+,27+,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@]34[C@@H](C5=C(C(=C(C=C5C3=O)OC)O)OC)C6=C(C=C(C=C6O4)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients