Excisanin A
PubChem CID: 11772488
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| Compound Synonyms | Excisanin A, 78536-37-5, (1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one, CHEMBL480677, AKOS040761723, HY-136699, CS-0133355 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFENNPKUXFGPST-WEMBNSTNSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.829 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.976 |
| Compound Name | Excisanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5735210000000004 |
| Inchi | InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1 |
| Smiles | C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients