(1R,7S,14R)-6,14-dihydroxy-7-(hydroxymethyl)-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
PubChem CID: 162908462
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,7S,14R)-6,14-dihydroxy-7-(hydroxymethyl)-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVBQATOPXWMRAQ-WTIAFYNJSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.039 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.602 |
| Compound Name | (1R,7S,14R)-6,14-dihydroxy-7-(hydroxymethyl)-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.828004000000001 |
| Inchi | InChI=1S/C23H22O9/c1-22(10-24)18(25)6-12-14(32-22)5-4-11-20(12)31-19-9-30-15-8-17(29-3)16(28-2)7-13(15)23(19,27)21(11)26/h4-8,19,24-25,27H,9-10H2,1-3H3/t19-,22+,23-/m1/s1 |
| Smiles | C[C@@]1(C(=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)CO |
| 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