Lespecyrtin G1
PubChem CID: 25208599
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| Compound Synonyms | Lespecyrtin G1, 3,8,9-trihydroxy-10-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chromen-6-one, 3,8,9-trihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one, CHEMBL564378, 1103684-15-6 |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8,9-trihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | True |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGNIAVOXTWPXCX-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Lespecyrtin G1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.406666553846155 |
| Inchi | InChI=1S/C20H16O6/c1-9(2)3-5-12-17(23)14(22)8-13-16-19(26-18(12)13)11-6-4-10(21)7-15(11)25-20(16)24/h3-4,6-8,21-23H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=CC(=C1O)O)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients