Verbenachalcone
PubChem CID: 10098909
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| Compound Synonyms | VERBENACHALCONE, CHEMBL519611, 4,2',4',2''',4'''-pentahydroxy-3''-methoxy-3-O-4''-tetrahydrobichalcone, 1-(2,4-dihydroxyphenyl)-3-[3-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-methoxyphenoxy]-4-hydroxyphenyl]propan-1-one, 351340-16-4 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxyphenyl)-3-[3-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-methoxyphenoxy]-4-hydroxyphenyl]propan-1-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C31H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBCUKCLBAVTGLY-UHFFFAOYSA-N |
| Fcsp3 | 0.1612903225806451 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Verbenachalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 544.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.651247200000002 |
| Inchi | InChI=1S/C31H28O9/c1-39-31-15-19(3-11-25(35)23-9-7-21(33)17-28(23)38)5-13-29(31)40-30-14-18(4-12-26(30)36)2-10-24(34)22-8-6-20(32)16-27(22)37/h4-9,12-17,32-33,36-38H,2-3,10-11H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=CC(=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Litoralis (Plant) Rel Props:Source_db:cmaup_ingredients