Angelicide
PubChem CID: 5316848
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| Compound Synonyms | Angelicide, 92935-94-9, (3'Z)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione, 3-Butylidene-6-propyl-4,5,5a,6,6',7'-hexahydro-1H,3'H-spiro[cyclobuta[e]isobenzofuran-7,1'-isobenzofuran]-1,3'(3H,7aH)-dione, SCHEMBL11987214, HY-N6242, AKOS040760268, DA-50471, FS-10630, CS-0032775 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2C1CCC1CC3(CC(C)C4CCCCC43)C12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCC/C=COC=O)C=C5CCCC6CC4CCC))))OC=O)C=C5CCC=C6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isobenzofurans |
| Scaffold Graph Node Level | CC1OC(O)C2C1CCC1CC3(OC(O)C4CCCCC43)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3'Z)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O4 |
| Scaffold Graph Node Bond Level | C=C1OC(=O)C2=C1CCC1CC3(OC(=O)C4=C3CCC=C4)C21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYSOMZQRYGBSKN-ODLFYWEKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 4.0 |
| Synonyms | angelicide |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C1OC(=O)C(C)=C1C, O=C1OCC2=C1C=CCC2 |
| Compound Name | Angelicide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.744800800000001 |
| Inchi | InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11- |
| Smiles | CCC/C=C\1/C2=C(C3C(CC2)C(C34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1 |
| 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 Angelica Sinensis (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all