Gentrogenin
PubChem CID: 20054922
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| Compound Synonyms | Gentrogenin, Oxodiosgenin, Botogenin, UNII-143BUS408H, 143BUS408H, 427-28-1, GENTROGENIN [MI], Spirost-5-en-12-one, 3-hydroxy-, (3beta,25R)-, (25R)-3.BETA.-HYDROXYSPIROST-5-EN-12-ONE, SPIROST-5-EN-12-ONE, 3-HYDROXY-, (3.BETA.,25R)-, 20.ALPHA.,22.ALPHA.,25D-SPIROST-5-EN-3.BETA.-OL-12-ONE, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-10-one, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one, SCHEMBL4292594, 3-Hydroxyspirost-5-en-12-one, DTXSID50962629, (25R)-3BETA-HYDROXYSPIROST-5-EN-12-ONE, Q27251576, 20ALPHA,22ALPHA,25D-SPIROST-5-EN-3BETA-OL-12-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 |
| 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]CC=C[C@][C@H]6CC%10=O))))C)CC[C@@H]C6)O))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O4 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCCC3=CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Inchi Key | UVLDESQWQRMYKD-MOAZMYQBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | gentrogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, CO[C@@](C)(C)OC |
| Compound Name | Gentrogenin |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-22,24,28H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,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(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)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 Agave Sisalana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Furcraea Foetida (Plant) Rel Props:Reference:ISBN:9788172360481