(2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
PubChem CID: 101105498
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 283.0 |
| 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 | COccc/C=C/C=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))))))))))ccc6O |
| Heavy Atom Count | 52.0 |
| 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 | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)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 | C34H34N2O16 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)N(C=CC2=CC=NCC2)CC3)O1 |
| Inchi Key | PXNIAEJRBLDIMX-KTIVJGJCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | gomphrenin iii |
| 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, cOC, cO[C@@H](C)OC |
| Compound Name | (2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
| Exact Mass | 726.191 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.191 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 726.6 |
| 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/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,7-6+/t19-,21-,26+,28+,29-,30+,34+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H](N(C4=C3)/C=C/C5=CC(=N[C@@H](C5)C(=O)O)C(=O)O)C(=O)O)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 Basella Alba (Plant) Rel Props:Reference:ISBN:9788185042145