Thunberginol F
PubChem CID: 6439493
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| Compound Synonyms | Thunberginol F, 147666-82-8, CHEBI:68139, 2PA68RH5E6, (3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one, (3Z)-3-(3,4-dihydroxybenzylidene)-7-hydroxy-2-benzofuran-1(3H)-one, 1(3H)-Isobenzofuranone, 3-((3,4-dihydroxyphenyl)methylene)-7-hydroxy-, (Z)-, (Z)-3-((3,4-dihydroxyphenyl)methylene)-7-hydroxy-isobenzofuran-1(3H)-one, (3Z)-3-((3,4-dihydroxyphenyl)methylidene)-7-hydroxy-2-benzofuran-1-one, UNII-2PA68RH5E6, CHEMBL69084, DTXSID501029763, Q7798884, (3Z)-3-((3,4-DIHYDROXYPHENYL)METHYLENE)-7-HYDROXY-1(3H)-ISOBENZOFURANONE, 1(3H)-ISOBENZOFURANONE, 3-((3,4-DIHYDROXYPHENYL)METHYLENE)-7-HYDROXY-, (3Z)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | Occcccc6O))))/C=COC=O)cc5cccc6O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Isocoumarans |
| Scaffold Graph Node Level | OC1OC(CC2CCCCC2)C2CCCCC12 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1OC(=Cc2ccccc2)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFXQRFYFWXTZOJ-QPEQYQDCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.454 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.426 |
| Synonyms | thunberginol f |
| Esol Class | Soluble |
| Functional Groups | c/C=C1/ccC(=O)O1, cO |
| Compound Name | Thunberginol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.758288 |
| Inchi | InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7- |
| Smiles | C1=CC\2=C(C(=C1)O)C(=O)O/C2=C\C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all