Lungshengenin G
PubChem CID: 44566342
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| Compound Synonyms | Lungshengenin G, ((1S,4R,6R,7S,8R,9S,10S,11S,13S)-6-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-7-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,4R,6R,7S,8R,9S,10S,11S,13S)-6-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL491518, 240811-09-0 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4R,6R,7S,8R,9S,10S,11S,13S)-6-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XYPNXTCMSPMGTM-WAKZBFPMSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.716 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.109 |
| Compound Name | Lungshengenin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8481744000000004 |
| Inchi | InChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)17(15(28)9-24(18,8-13)19(10)29)22(4,5)21(32-12(3)26)16(20(23)30)31-11(2)25/h13-14,16-18,20-21,27,30H,1,7-9H2,2-6H3/t13-,14+,16+,17-,18+,20+,21+,23-,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(CC(=O)[C@@H]2C([C@H]1OC(=O)C)(C)C)C(=O)C4=C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients