Lespecyrtin B2
PubChem CID: 25208602
Connections displayed (default: 10).
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| Compound Synonyms | Lespecyrtin B2, CHEMBL559972, (E)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, 1103683-94-8 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXOJEXDPGBEHQJ-WEVVVXLNSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.512 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.067 |
| Compound Name | Lespecyrtin B2 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.467631999999999 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)12-11-16-18(23)10-8-15(19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+ |
| Smiles | CC1(C=CC2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)O)O)C |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all