5-Hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one
PubChem CID: 162871658
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFJNBLOMWYSKSS-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.337 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.718 |
| Compound Name | 5-Hydroxy-21-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,13,15(20)-heptaen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3716137259259265 |
| Inchi | InChI=1S/C21H18O6/c1-21(2)8-7-10-13(27-21)9-14-16(18(10)24-3)19-15(20(23)25-14)11-5-4-6-12(22)17(11)26-19/h4-6,9,22H,7-8H2,1-3H3 |
| Smiles | CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C(=CC=C5)O)C(=O)O3)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients