7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-14-hydroxy-6,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
PubChem CID: 102019701
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-14-hydroxy-6,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C21H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWZRUCXFULSUGB-GWXMJYEKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.063 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.103 |
| Compound Name | 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-14-hydroxy-6,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 462.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.51203847878788 |
| Inchi | InChI=1S/C21H18O12/c1-28-8-3-6-11-12-7(19(26)31-17(11)14(8)24)4-9(29-2)16(18(12)32-20(6)27)33-21-15(25)13(23)10(5-22)30-21/h3-4,10,13,15,21-25H,5H2,1-2H3/t10-,13-,15+,21-/m0/s1 |
| Smiles | COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)OC)C(=O)O2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Violacea (Plant) Rel Props:Source_db:cmaup_ingredients