Cremastranone
PubChem CID: 21676260
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| Compound Synonyms | cremastranone, CHEBI:132956, 3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxy-6-methoxychroman-4-one, 107585-69-3 (racemic), 5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one, 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one, 5,7-dihydroxy-6-methoxy-3-(3'-hydroxy-4'-methoxybenzyl)-4-chromanone, 5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one, 5,7-dihydroxy-HMBMC, SCHEMBL3355849, CHEMBL3581076, DSTDMPAJBBOFCE-UHFFFAOYSA-N, 107585-69-3 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DSTDMPAJBBOFCE-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.928 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.588 |
| Compound Name | Cremastranone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.836177 |
| Inchi | InChI=1S/C18H18O7/c1-23-13-4-3-9(6-11(13)19)5-10-8-25-14-7-12(20)18(24-2)17(22)15(14)16(10)21/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all