Adenanthin J
PubChem CID: 11081505
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| Compound Synonyms | adenanthin J, Adenanthin B, ((1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8-diacetyloxy-6,15-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8-diacetyloxy-6,15-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL468391, 454703-17-4 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4R,6S,8S,9S,10S,11S,13S,15R)-2,8-diacetyloxy-6,15-dihydroxy-5,5,9-trimethyl-14-methylidene-3-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSZRIKPXGUMGBV-PMFMSTFJSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.043 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.359 |
| Compound Name | Adenanthin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.323203000000002 |
| Inchi | InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-23,30,32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22-,23+,25+,26+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)[C@@H]3OC(=O)C)(C)C)O)OC(=O)C)C)[C@@H](C2=C)O |
| 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 Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Adenantha (Plant) Rel Props:Source_db:cmaup_ingredients