Actaealactone
PubChem CID: 11537736
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Actaealactone, 874359-26-9, UNII-0N59H42ANL, 0N59H42ANL, 2(3H)-Furanone, 4-(3,4-dihydroxybenzoyl)-3-((3,4-dihydroxyphenyl)methylene)dihydro-4-hydroxy-, (3E)-, (3E)-4-(3,4-dihydroxybenzoyl)-3-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyoxolan-2-one, CHEMBL479497, Q27236991, InChI=1/C18H14O8/c19-12-3-1-9(6-14(12)21)5-11-17(24)26-8-18(11,25)16(23)10-2-4-13(20)15(22)7-10/h1-7,19-22,25H,8H2/b11-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)C2CCCCC2)C1CC1CCCCC1 |
| Deep Smiles | Occcccc6O)))/C=C/C=O)OCC/5O)C=O)cccccc6)O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(C(O)C2CCCCC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-4-(3,4-dihydroxybenzoyl)-3-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyoxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O8 |
| Scaffold Graph Node Bond Level | O=C1OCC(C(=O)c2ccccc2)C1=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTECHVPDGIFJTE-WZUFQYTHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.115 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.875 |
| Synonyms | actaealactone |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C1CCOC1=O, cC(C)=O, cO |
| Compound Name | Actaealactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9043108615384616 |
| Inchi | InChI=1S/C18H14O8/c19-12-3-1-9(6-14(12)21)5-11-17(24)26-8-18(11,25)16(23)10-2-4-13(20)15(22)7-10/h1-7,19-22,25H,8H2/b11-5- |
| Smiles | C1C(/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)O1)(C(=O)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cimicifuga Racemosa (Plant) Rel Props:Source_db:npass_chem_all