Angeolide
PubChem CID: 54607915
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| Compound Synonyms | Angeolide, NSC 382181, 81957-73-5, (1S,3'E,3a'S,6'R,8'S)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[2-benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dione, NSC382181, DTXSID70714622, CHEBI:175020, NSC-382181, (1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione, (1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzouran]-1',4-dione, Spiro[3H-3a,1'(3'H)-isobenzo furan]-1,3'-dione, 3-butylidene-5,6,6',7'-tetrahydro-5-propyl-, (3E,3aS,4S,5S,6R)- |
|---|---|
| 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(CC3CCC24C(C)CC(C)C4C3)C2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCC/C=C/OC=O)C=C[C@H]CC[C@@]/96[C@]OC=O)C=C5CCC=C6))))))))[C@H]6CCC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isobenzofurans |
| Scaffold Graph Node Level | CC1OC(O)C2CC3CCC12C1(C3)OC(O)C2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2E,7R,8S,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O4 |
| Scaffold Graph Node Bond Level | C=C1OC(=O)C2=CC3CCC12C1(C3)OC(=O)C2=C1CCC=C2 |
| Inchi Key | DZMFTLLDUYBHLI-FSEWZPIJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | angeolide |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C1CC(=CC)C(=O)O1, O=C1OCC2=C1C=CCC2 |
| Compound Name | Angeolide |
| 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 |
| Inchi | InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11+/t15-,17+,23+,24+/m1/s1 |
| Smiles | CCC/C=C/1\[C@]23CC[C@H](C=C2C(=O)O1)[C@@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC |
| 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 Glauca (Plant) Rel Props:Reference:ISBN:9788185042114