Summary

IMPPAT Phytochemical identifier: IMPHY010642

Phytochemical name: 10-Deoxycordifoline

Synonymous chemical names:
10-deoxycordifoline

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C(C([C@H]2C=C)Cc2nc(cc3c2[nH]c2c3cccc2)C(=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12-,14?,20-,22-,23+,24-,27+,28+/m1/s1

InChIKey:
APMZCJQXEGDAIT-CUJDXFFSSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=CC[C@H]6C=C)))Ccncccc6[nH]cc5cccc6))))))))))C=O)O)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cC(=O)O, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(Cc2nccc3c2[nH]c2ccccc23)CC(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.879

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Chemical structure download