(5R,5aR,8aR,9R)-9-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID: 162974072
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,5aR,8aR,9R)-9-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C27H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRXOGXQUOWRWDO-NAMPJICUSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.518 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.154 |
| Compound Name | (5R,5aR,8aR,9R)-9-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.078048800000002 |
| Inchi | InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)25(16)40-27-24(32)23(31)22(30)18(7-28)39-27)19-11-5-14-15(38-9-37-14)6-12(11)21(29)13-8-36-26(33)20(13)19/h3-6,13,18-24,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,21-,22+,23-,24+,27-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4[C@H](COC4=O)[C@H](C5=CC6=C(C=C35)OCO6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients