Adenanthin E
PubChem CID: 10982976
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| Compound Synonyms | adenanthin E, ((1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-6-acetyloxy-8,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-6-acetyloxy-8,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL466139, 454703-12-9 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-6-acetyloxy-8,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RAIAYDWFSUQOBH-KNGCFTRFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.841 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.101 |
| Compound Name | Adenanthin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2716790000000007 |
| Inchi | InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Adenantha (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhamnus Disperma (Plant) Rel Props:Source_db:cmaup_ingredients