Alloisoimperatorin
PubChem CID: 5317436
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alloisoimperatorin, 35214-83-6, 4-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one, 4-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)-7H-FURO[3,2-G]CHROMEN-7-ONE, starbld0009522, JLCROWZWGSUEMR-UHFFFAOYSA-N, HY-N8366, AKOS040761336, FA65640, FS-8150, CS-0143590, 4-Hydroxy-9-(3-methyl-2-butenyl)furo(3,2-g)chromen-7-one, 4-Hydroxy-9-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one #, 4-hydroxy-9-(3-methylbut-2-enyl)-7H-furo[3,2-g]chromen-7-one, 4-HYDROXY-9-(3-METHYLBUT-2-EN-1-YL)FURO[3,2-G]CHROMEN-7-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | CC=CCccoccc5ccc9oc=O)cc6))))))O))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLCROWZWGSUEMR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.849 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.803 |
| Synonyms | alloisoimperatorin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Alloisoimperatorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2444607999999997 |
| Inchi | InChI=1S/C16H14O4/c1-9(2)3-4-12-15-11(7-8-19-15)14(18)10-5-6-13(17)20-16(10)12/h3,5-8,18H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:ISBN:9788185042138