Ajugasterone C
PubChem CID: 441826
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| Compound Synonyms | Ajugasterone C, 23044-80-6, Cholest-7-en-6-one, 2,3,11,14,20,22-hexahydroxy-, (2beta,3beta,5beta,11alpha,22R)-, C08811, CHEBI:2528, CHEMBL3793486, DTXSID80945728, HY-N2196, AKOS032946017, FS-7073, (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, DA-50283, CS-0019504, 2,3,11,14,20,22-Hexahydroxycholest-7-en-6-one, Q27105705, 2beta,3beta,11alpha,14,20,22R-Hexahydroxy-5beta-cholest-7-en-6-one, (2S,3R,5R,9R,10S,11R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-heptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C27H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQGNCUXDDPRDJH-UKTRSHMFSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.327 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.601 |
| Compound Name | Ajugasterone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.930980400000001 |
| Inchi | InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 |
| Smiles | CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gentiana Straminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all