Kopsininic acid
PubChem CID: 162924421
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| Compound Synonyms | Kopsininic acid, 7222-19-7, HY-N12243, DA-54655, CS-0895908 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9R,16R,18R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZPTZMIACWMVSO-IGGMLHCZSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.205 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.25 |
| Compound Name | Kopsininic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1846287999999996 |
| Inchi | InChI=1S/C20H24N2O2/c23-16(24)14-12-18-6-3-10-22-11-9-19(17(18)22)13-4-1-2-5-15(13)21-20(14,19)8-7-18/h1-2,4-5,14,17,21H,3,6-12H2,(H,23,24)/t14-,17-,18+,19+,20+/m0/s1 |
| Smiles | C1C[C@@]23CC[C@@]4([C@@H](C2)C(=O)O)[C@@]5([C@H]3N(C1)CC5)C6=CC=CC=C6N4 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients