Summary

IMPPAT Phytochemical identifier: IMPHY000337

Phytochemical name: Delajadine

Synonymous chemical names:
delajadine

External chemical identifiers:
CID:102077995

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Chemical structure information

SMILES:
CCC(C(=O)Nc1ccccc1C(=O)OC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC)C

InChI:
InChI=1S/C38H54N2O10/c1-8-20(3)32(42)39-25-13-11-10-12-22(25)33(43)49-19-35-15-14-27(47-6)37-24-16-23-26(46-5)17-36(44,28(24)29(23)50-21(4)41)38(45,31(48-7)30(35)37)34(37)40(9-2)18-35/h10-13,20,23-24,26-31,34,44-45H,8-9,14-19H2,1-7H3,(H,39,42)/t20?,23-,24-,26+,27+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1

InChIKey:
GKXTZNDKFRDAAR-DIEFKARKSA-N

DeepSMILES:
CCCC=O)Ncccccc6C=O)OC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))OC)))))))))))))))))C

Functional groups:
CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.411

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Chemical structure download