Hongguanggenin
PubChem CID: 52931465
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| Compound Synonyms | Hongguanggenin, (25R)-5alpha-spirostan-3beta,6alpha,23S-triol, CHEBI:188335, LMST01080073, (3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
|---|---|
| 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 | C1CCC(CC2CC3CCC4C5CCCCC5CCC4C3C2)CC1 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CC[C@H][C@H]C[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O))))))))))O[C@]C)OC[C@@H]CC6O)))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CC3CCC4C5CCCCC5CCC4C3C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O5 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CC3CCC4C5CCCCC5CCC4C3C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBBBEPSYZZJGLL-XIKZFJPTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.499 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.564 |
| Synonyms | hongguanggenin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC |
| Compound Name | Hongguanggenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.584859400000001 |
| Inchi | InChI=1S/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25?,26-,27-,28+/m1/s1 |
| Smiles | CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O[C@]5(C(C[C@H](CO5)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
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