Nervosanin A
PubChem CID: 70698018
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nervosanin A, CHEMBL4169818, CHEBI:67681, Q27136153 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,5S,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHFCLVQJGBUOLF-SSTJTVCQSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.615 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.034 |
| Compound Name | Nervosanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4827822000000004 |
| Inchi | InChI=1S/C21H32O6/c1-18(2)7-6-14(22)19-10-27-21(25,17(24)15(18)19)20-8-11(4-5-13(19)20)12(9-26-3)16(20)23/h11-15,17,22,24-25H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,17-,19+,20-,21+/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H](C4)[C@H](C5=O)COC)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients