Lespecyrtin B1
PubChem CID: 25208281
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| Compound Synonyms | Lespecyrtin B1, CHEMBL561912, (E)-3-(4-hydroxyphenyl)-1-(4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one, 1103683-91-5 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-(4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBLMKCOUXAFRRX-WEVVVXLNSA-N |
| Fcsp3 | 0.15 |
| Logs | -4.111 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.331 |
| Compound Name | Lespecyrtin B1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.993831999999999 |
| Inchi | InChI=1S/C20H18O4/c1-12(2)19-11-16-18(24-19)10-8-15(20(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,21,23H,1,11H2,2H3/b9-5+ |
| Smiles | CC(=C)C1CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients