CID 343166
PubChem CID: 343166
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| Compound Synonyms | Angelicolide, 90826-58-7, NSC382182, E,E'-3,3':8,8'-Diligustilide, DTXSID701101050, AKOS040760095, NSC-382182, CS-0032635, rel-(1R,1a(2)a(2)R,3a(2)R,4a(2)R)-6,6a(2)a(2),7,7a(2)a(2)-Tetrahydro-3a(2),4a(2)-dipropyldispiro[isobenzofuran-1(3H),1a(2)-cyclobutane-2a(2),1a(2)a(2)(3a(2)a(2)H)-isobenzofuran]-3,3a(2)a(2)-dione |
|---|---|
| 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 | CC1CC2(CCC23CC(C)C2CCCCC23)C2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCC[C@H][C@H]CCC)))[C@][C@]4OC=O)C=C5CCC=C6)))))))))OC=O)C=C5CCC=C6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isobenzofurans |
| Scaffold Graph Node Level | OC1OC2(CCC23OC(O)C2CCCCC23)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O4 |
| Scaffold Graph Node Bond Level | O=C1OC2(CCC23OC(=O)C2=C3CCC=C2)C2=C1C=CCC2 |
| Inchi Key | LSDFCPDLBLFHAT-UWXQAFAOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | angelicolide |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1OCC2=C1C=CCC2 |
| Compound Name | CID 343166 |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3/t19-,20-,23+,24+/m0/s1 |
| Smiles | CCC[C@H]1[C@@H]([C@@]2([C@@]13C4=C(C=CCC4)C(=O)O3)C5=C(C=CCC5)C(=O)O2)CCC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:ISBN:9788190115162