Neobetanin
PubChem CID: 102401026
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| Compound Synonyms | Neobetanin, 71199-29-6, 4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid, 4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)pyridine-2,6-dicarboxylic acid, CHEBI:192061, DTXSID201318450, AT38699 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3CC(CC4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Betalain alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]OcccC[C@H]Nc5cc9O))))/C=C/cccncc6)C=O)O))))C=O)O))))))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24N2O13 |
| Scaffold Graph Node Bond Level | C(=CN1CCc2cc(OC3CCCCO3)ccc21)c1ccncc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGRJFJIJVQCUMW-HQSRNOONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.638 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.633 |
| Synonyms | neobetanin, neobetanin (14, 15-dehydro betanin) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/N(c)C, cC(=O)O, cO, cO[C@@H](C)OC, cnc |
| Compound Name | Neobetanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.128 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 548.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.8330257076923098 |
| Inchi | InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24+/m0/s1 |
| Smiles | C1[C@H](N(C2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)/C=C/C4=CC(=NC(=C4)C(=O)O)C(=O)O)C(=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Opuntia Dillenii (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590 - 2. Outgoing r'ship
FOUND_INto/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all