Tokorogenin
PubChem CID: 20841762
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| Compound Synonyms | Tokorogenin, (25R)-5beta-spirostan-1beta,2beta,3alpha-triol, CHEBI:186718, LMST01080027, (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol |
|---|---|
| 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]CC[C@H][C@][C@H]6CC%10)))C)[C@H]O)[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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O5 |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRTGQBIWSBCVSM-RXWDRLOESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.403 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.251 |
| Synonyms | tokorogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC |
| Compound Name | Tokorogenin |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -5.481792800000001 |
| Inchi | InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)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]4CC[C@H]6[C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O)C)C)C)OC1 |
| Nring | 6.0 |
| 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 Chlorophytum Arundinaceum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Tenuipes (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lupinus Mutabilis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all