Ptaerochromenol
PubChem CID: 441980
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| Compound Synonyms | Ptaerochromenol, Perforamone D, 17398-11-7, CHEBI:8623, CHEMBL2204370, C09029, 5-hydroxy-2-(hydroxymethyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one, AC1L9C1K, DTXSID90331698, Q27108116, 5-hydroxy-2-(hydroxymethyl)-8,8-dimethyl-pyrano[2,3-h]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(hydroxymethyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLDUXSCWWAQMTC-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.356 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.461 |
| Compound Name | Ptaerochromenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4744864000000004 |
| Inchi | InChI=1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)CO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all