Indicaxanthin
PubChem CID: 6096870
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| Compound Synonyms | Indicaxanthin, (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate, C08549, 2181-75-1, AC1O1I0D, SCHEMBL288232, CHEBI:5896, CHEMBL4453776, Q3150365 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 0.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C14H16N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJIIQBYZGJSODH-QWRGUYRKSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.246 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.983 |
| Synonyms | Indicaxanthin |
| Compound Name | Indicaxanthin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.101 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.8779980000000005 |
| Inchi | InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1 |
| Smiles | C1C[C@H]([N+](=C/C=C/2\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Proline and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Opuntia Ficus-Indica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Polygonum Perfoliatum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all