(1R,13S)-13-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one
PubChem CID: 162999570
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| Topological Polar Surface Area | 87.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13S)-13-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHAJUSVOOGYFIJ-XLIONFOSSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.765 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.008 |
| Compound Name | (1R,13S)-13-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9526253111111114 |
| Inchi | InChI=1S/C20H16O7/c1-23-15-7-12-14(8-16(15)24-2)26-9-17-20(12,22)19(21)11-3-4-13-10(5-6-25-13)18(11)27-17/h3-8,17,22H,9H2,1-2H3/t17-,20+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@]3([C@@H](CO2)OC4=C(C3=O)C=CC5=C4C=CO5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Luffa Operculata (Plant) Rel Props:Source_db:cmaup_ingredients