daphnipaxianine A
PubChem CID: 23655743
Connections displayed (default: 10).
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| Compound Synonyms | daphnipaxianine A, CHEMBL401082 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 57.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | LSKAYCSMVNNFJC-BOSSYYJLSA-N |
| Fcsp3 | 0.8095238095238095 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | daphnipaxianine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.199 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 341.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3R,5R,6S,10S,13S)-13-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-16(19)-ene-15,20-dione |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.4042962 |
| Inchi | InChI=1S/C21H27NO3/c1-11-9-22-10-12-3-5-20(25)8-15(23)13-4-6-21(17(13)20)18(24)14(11)7-16(22)19(12,21)2/h11-12,14,16,25H,3-10H2,1-2H3/t11-,12-,14-,16-,19-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CC[C@@]4(CC(=O)C5=C4[C@@]6([C@]3([C@H]2C[C@H]1C6=O)C)CC5)O |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H27NO3 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphniphyllum Paxianum (Plant) Rel Props:Source_db:cmaup_ingredients