(2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
PubChem CID: 101105497
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3CCC(CCC4CCCCC4)C3C2)C1 |
| Np Classifier Class | Betalain alkaloids |
| Deep Smiles | O=C/C=C/cccccc6))O)))))))OC[C@H]O[C@@H]Occcccc6O)))C[C@@H]N5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H32N2O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)N(C=CC2=CC=NCC2)CC3)O1 |
| Inchi Key | YGLDJHLOOPYMED-ALAGVQDISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | isogomphrenin ii |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C(=O)OC, cN(C)/C=C/C1=CC(C(=O)O)=NCC1, cO, cO[C@@H](C)OC |
| Compound Name | (2S)-4-[(E)-2-[(2R)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Exact Mass | 696.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 696.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,36-37,39-41H,10-11,14H2,(H,42,43)(H,44,45)(H,46,47)/b6-3+,8-7+/t20-,22+,25+,27+,28-,29+,33+/m0/s1 |
| Smiles | C1[C@H](N=C(C=C1/C=C/N2[C@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)C(=O)O)C(=O)O)C(=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
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