Glaucocalyxin A
PubChem CID: 10471963
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| Compound Synonyms | Glaucocalyxin A, 79498-31-0, (1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione, 7alpha,14beta-dihydroxy-ent-kaur-16-ene-3,5-dione, (7R,14R)-Ent-7,14,dihydroxy-(-)-kaur-16-en-3,15-dione, Kaur-16-ene-3,15-dione, 7,14-dihydroxy-, (7alpha,14R)-, (1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-6,15-dione, CHEMBL549359, HY-N2112, BDBM50552053, AKOS037514678, AC-34443, DA-53570, MS-25010, CS-0018634 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCDVIBNDYLUWFP-MJTHGBBVSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.461 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.03 |
| Compound Name | Glaucocalyxin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.991028 |
| Inchi | InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Portlandica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Brachyphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lycoris Aurea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients