Convallamarogenin
PubChem CID: 441881
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| Compound Synonyms | Convallamarogenin, Convallamarogenine, Convallamarogenin [MI], 16683-27-5, IG4CAH3DZK, UNII-IG4CAH3DZK, 1beta,3beta-Dihydroxy-5beta-spirost-25(27)-ene, 5beta,20beta-Spirost-25(27)-ene-1beta,3beta-diol, Spirost-25(27)-ene-1,3-diol, (1beta,3beta,5beta)-, DTXSID70331651, Spirost-25(27)-ene-1,3-diol, (1.beta.,3.beta.,5.beta.)-, (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol, 1.BETA.,3.BETA.-DIHYDROXY-5.BETA.-SPIROST-25(27)-ENE, 5.BETA.,20.BETA.-SPIROST-25(27)-ENE-1.BETA.,3.BETA.-DIOL, (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-7,9,13-trimethyl-5'-methylidenespiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-14,16-diol, C08891, CHEBI:3863, SCHEMBL1745600, DTXCID20282745, 5beta-Spirost-25(27)-ene-1beta,3beta-diol, Q27106218 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | O[C@H]C[C@@H]O)[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCC=C)CO6)))))))))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Inchi Key | XLHFBXMTUNORSV-ZENYHQJXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | convallamarogenin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, CO[C@@](C)(C)OC |
| Compound Name | Convallamarogenin |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6 |
| 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 Convallaria Majalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279