(5S,6S)-5,6-dihydroxy-18,19-dimethoxy-7,7-dimethyl-2,8,15,22-tetraoxapentacyclo[12.9.0.03,12.04,9.016,21]tricosa-1(14),3(12),4(9),10,16,18,20-heptaen-13-one
PubChem CID: 162882727
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,6S)-5,6-dihydroxy-18,19-dimethoxy-7,7-dimethyl-2,8,15,22-tetraoxapentacyclo[12.9.0.03,12.04,9.016,21]tricosa-1(14),3(12),4(9),10,16,18,20-heptaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C23H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVIAGVPVBYPUQJ-UGKGYDQZSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.877 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.338 |
| Compound Name | (5S,6S)-5,6-dihydroxy-18,19-dimethoxy-7,7-dimethyl-2,8,15,22-tetraoxapentacyclo[12.9.0.03,12.04,9.016,21]tricosa-1(14),3(12),4(9),10,16,18,20-heptaen-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.507704000000001 |
| Inchi | InChI=1S/C23H22O9/c1-23(2)22(26)19(25)17-11(32-23)6-5-10-18(24)21-16(31-20(10)17)9-29-14-7-12(27-3)13(28-4)8-15(14)30-21/h5-8,19,22,25-26H,9H2,1-4H3/t19-,22-/m0/s1 |
| Smiles | CC1([C@H]([C@H](C2=C(O1)C=CC3=C2OC4=C(C3=O)OC5=CC(=C(C=C5OC4)OC)OC)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients