5-Hydroxy-4-methoxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one
PubChem CID: 57331851
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| Compound Synonyms | CHEMBL2012177 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-4-methoxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUDVCCHACKPVDB-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 5-Hydroxy-4-methoxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4100567999999996 |
| Inchi | InChI=1S/C19H20O5/c1-22-19-16(20)11-14-6-9-18(21)23-10-2-3-13-4-7-15(8-5-13)24-17(19)12-14/h4-5,7-8,11-12,20H,2-3,6,9-10H2,1H3 |
| Smiles | COC1=C(C=C2CCC(=O)OCCCC3=CC=C(C=C3)OC1=C2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients