Helilandin B
PubChem CID: 6440432
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| Compound Synonyms | Helilandin B, 70185-52-3, 74064-14-5, 2-Propen-1-one, 1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-phenyl-, SCHEMBL8248887, CHEBI:166601, (E)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-phenylprop-2-en-1-one, LMPK12120339, 2-Propen-1-one, 1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-phenyl-, (2E)- |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSHNFUINYKNYTK-MDZDMXLPSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.572 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.086 |
| Compound Name | Helilandin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.172976356521739 |
| Inchi | InChI=1S/C18H18O5/c1-21-15-11-14(20)16(18(23-3)17(15)22-2)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+ |
| Smiles | COC1=C(C(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients