celosianin II
PubChem CID: 11953905
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| Compound Synonyms | Celosianin II, 114847-18-6, DTXSID90474610, C08542, feruloylamaranthin, (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate, (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-indolin-1-ium-2-carboxylate, (2S)-5-((2S,3R,4S,5S,6R)-3-((2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-((E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl)oxy-tetrahydropyran-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1-((2E)-2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-indolin-1-ium-2-carboxylate, (2S)-5-((2S,3R,4S,5S,6R)-3-((2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-((2E)-2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate, CHEBI:3530, DTXCID30425424, Q27106119 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 381.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1CC1CCC2C(CCC3CCCCC3)CCC2C1 |
| Np Classifier Class | Betalain alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]OcccC[C@H]/[N+]=CC=C/C[C@H]NC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Betalains |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCOC1OC1CCCOC1OC1CCC2C(CCN2CCC2CCNCC2)C1 |
| Classyfire Subclass | Betacyanins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H42N2O22 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCOC1OC1CCCOC1Oc1ccc2c(c1)CC[N+]2=CC=C1C=CNCC1 |
| Inchi Key | MPMOZJNSLITZSA-VSOFAJKKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | celosianin, celosianin ii |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)[O-], CO, CO[C@H](C)OC, c/C=C/C(=O)OC, c/[N+](C)=C/C=C1/C=C(C(=O)O)NCC1, cO, cOC, cO[C@@H](C)OC |
| Compound Name | celosianin II |
| Exact Mass | 902.223 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.223 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 902.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C(=C4)C[C@H]([N+]5=C/C=C/6\C[C@H](NC(=C6)C(=O)O)C(=O)O)C(=O)[O-])O)CO)O)O)C(=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279