6a,12-Didehydrosumatrol
PubChem CID: 44257422
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| Compound Synonyms | 6a,12-Didehydrosumatrol, SCHEMBL419039, LMPK12060064 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C23H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STFNGWNFASVBRR-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -5.094 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.924 |
| Compound Name | 6a,12-Didehydrosumatrol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.044683866666667 |
| Inchi | InChI=1S/C23H20O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,24H,1,6,9H2,2-4H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients