CID 6324775
PubChem CID: 6324775
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:3080, SCHEMBL341294, CHEMBL1172614 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 249.0 |
| 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]/[N+]=CC=CC[C@H]NC=C6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Betalains |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)OC1 |
| Classyfire Subclass | Betacyanins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26N2O13 |
| Scaffold Graph Node Bond Level | C1=CC(=CC=[N+]2CCc3cc(OC4CCCCO4)ccc32)CCN1 |
| Inchi Key | DHHFDKNIEVKVKS-FMOSSLLZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | beta-cyanin, betacyanin, cyanin, beta-, β-cyanin |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC(=O)[O-], CO, c/[N+](C)=C/C=C1C=C(C(=O)O)NCC1, cO, cO[C@@H](C)OC |
| Compound Name | CID 6324775 |
| Exact Mass | 550.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.143 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 550.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H26N2O13/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/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 |
| Smiles | C\1[C@H](NC(=C/C1=C\C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
| 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 Acronychia Pedunculata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Basella Alba (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Thymifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 5. Outgoing r'ship
FOUND_INto/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 7. Outgoing r'ship
FOUND_INto/from Portulaca Quadrifida (Plant) Rel Props:Reference:ISBN:9788172362461 - 8. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Stachys Affinis (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Stachys Mucronata (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 12. Outgoing r'ship
FOUND_INto/from Zaleya Decandra (Plant) Rel Props:Reference:ISBN:9789327275590