7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 10908298
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C28H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIADNKPSPOPEJL-YTSBCNQGSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.611 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.084 |
| Compound Name | 7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 622.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.982189309090913 |
| Inchi | InChI=1S/C28H30O16/c1-37-17-2-10(3-18-26(17)42-9-41-18)12-6-38-15-5-13(29)16(4-11(15)20(12)31)43-28-25(36)23(34)22(33)19(44-28)8-40-27-24(35)21(32)14(30)7-39-27/h2-6,14,19,21-25,27-30,32-36H,7-9H2,1H3/t14-,19-,21+,22-,23+,24-,25-,27+,28-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)C3=COC4=CC(=C(C=C4C3=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients