(9R,10S)-10-hydroxy-8,8-dimethyl-9-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-9,10-dihydropyrano[2,3-f]chromen-2-one
PubChem CID: 46905107
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1159449 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (9R,10S)-10-hydroxy-8,8-dimethyl-9-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNHAYXVTLOXYPT-ZBRYWBCMSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.659 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.304 |
| Compound Name | (9R,10S)-10-hydroxy-8,8-dimethyl-9-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3233326666666674 |
| Inchi | InChI=1S/C21H26O9/c1-21(2)10(7-12-17(25)19(27)18(26)13(8-22)28-12)16(24)15-11(30-21)5-3-9-4-6-14(23)29-20(9)15/h3-6,10,12-13,16-19,22,24-27H,7-8H2,1-2H3/t10-,12+,13-,16+,17+,18-,19-/m1/s1 |
| Smiles | CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)C[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Angelica Cyclocarpa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
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FOUND_INto/from Angelica Gigas (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Angelica Hirsutiflora (Plant) Rel Props:Reference: - 13. Outgoing r'ship
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FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
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FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Angelica Tenuissima (Plant) Rel Props:Reference: - 27. Outgoing r'ship
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