Glaucocalyxin B
PubChem CID: 14193399
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| Compound Synonyms | Glaucocalyxin B, 80508-81-2, [(1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, 14beta-acetoxy-7alpha-hydroxy-ent-kaur-16-ene-3,15-dione, ((1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, HY-N2113, CHEMBL563681, Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7alpha,14R)-, CS-6208, MS-26061, (1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxotetracyclo[11.2.1.0,.0,hexadecan-16-yl acetate |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4S,9R,10S,13S,16R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSUXOKVMORWDLT-KEXKRWMXSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.746 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.624 |
| Compound Name | Glaucocalyxin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.485057400000001 |
| Inchi | InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients