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Indicaxanthin
- Family: Plantae - Cactaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | OC(=O)[C@@H]1C/C(=C\C=[N+]/2\CCC[C@H]2C(=O)[O-])/C=C(N1)C(=O)O |
|---|---|
| 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 |
| InChIKey | RJIIQBYZGJSODH-QWRGUYRKSA-N |
| Formula | C14H16N2O6 |
| HBA | 5 |
| HBD | 3 |
| MW | 308.29 |
| Rotatable Bonds | 4 |
| TPSA | 129.77 |
| LogP | -1.68 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.43 |
| Exact Mass | 308.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Opuntia ficus indica | Cactaceae | Plantae | 371859 |
Showing of synonyms
Indicaxanthin
(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate
C08549
AC1O1I0D
2181-75-1
SCHEMBL288232
CHEBI:5896
CHEMBL4453776
Q3150365
- Khatabi O, Hanine H, et al. (2016). Extraction and determination of polyphenols and betalain pigments in the Moroccan Prickly pear fruits (Opuntia ficus indica).. Arabian Journal of Chemistry,2016,9,S278-S281. [View]
Pubchem:
6096870
Cas:
2181-75-1
Gnps:
CCMSLIB00000210332
Kegg Ligand:
C08549
Chebi:
5896
Nmrshiftdb2:
70019805
Chembl:
CHEMBL4453776
CPRiL:
91131
SMILES: C1CNC=CC1=CC=[N+]2CCCC2
Level: 1
Mol. Weight: 308.29 g/mol
SMILES: C=C1C=CNCC1
Level: 0
Mol. Weight: 308.29 g/mol
SMILES: C=[N+]1CCCC1
Level: 0
Mol. Weight: 308.29 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.23
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.26
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.2
- Plasma Protein Binding
- 35.4
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -1.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.21
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.64
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.44
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -0.82
- Rat (Acute)
- 1.94
- Rat (Chronic Oral)
- 2.34
- Fathead Minnow
- 3.87
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 470.69
- Hydration Free Energy
- -8.07
- Log(D) at pH=7.4
- -4.24
- Log(P)
- -2.61
- Log S
- -1.9
- Log(Vapor Pressure)
- -11.65
- Melting Point
- 233.68
- pKa Acid
- 2.23
- pKa Basic
- 8.87
No predicted protein targets found for this compound.