Agigenin
PubChem CID: 44566818
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| Compound Synonyms | Agigenin, 55332-76-8, N5BOT0UHWR, UNII-N5BOT0UHWR, CHEBI:72849, AGIGENIN [USP-RS], (25R)-5alpha-spirostan-2alpha,3beta,6beta-triol, Spirostan-2,3,6-triol, (2alpha,3beta,5alpha,6beta,25R)-, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol, AGIGENIN (USP-RS), (2alpha,3beta,5alpha,6beta,25R)-spirostan-2,3,6-triol, SPIROSTAN-2,3,6-TRIOL, (2.ALPHA.,3.BETA.,5.ALPHA.,6.BETA.,25R)-, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-15,16,19-triol, CHEMBL468875, DTXSID901272136, LMST01080015, (25r)-5alpha-spirostane-2alpha,3beta,6beta-triol, Q27140188, Spirostan-2,3,6-triol, (2I+/-,3I(2),5I+/-,6I(2),25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@@H]O)[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O5 |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Inchi Key | FYRLHXNMINIDCB-LEGLVIAUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | agigenin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC |
| Compound Name | Agigenin |
| Exact Mass | 448.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)O)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9358643