Angustifolin
PubChem CID: 21575185
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| Compound Synonyms | angustifolin, 66548-01-4, Augustifolin, (1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione, (1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione, CHEMBL517598, AKOS040761389, FS-7621, CS-0149059 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C4(CCCC5CCCC54)CCC(C)C3(C2)C1C |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CO[C@H]OC[C@][C@@H]5[C@]CCC6)))COC=O)[C@][C@H]6[C@H]O)C[C@H]C6)C=C)C7=O)))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C4(CCCC5COCC54)COC(O)C3(C2)C1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C1(CCCC2COCC21)COC3=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | OCIBRRBOOBNKJY-CQVBDWECSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.935 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.915 |
| Synonyms | angustifolin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CO, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | Angustifolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3301838000000012 |
| Inchi | InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)OC)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O |
| Nring | 5.0 |
| 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 Isodon Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145