Summary

IMPPAT Phytochemical identifier: IMPHY002415

Phytochemical name: Chasmanthinine

Synonymous chemical names:
chasmanthinine

External chemical identifiers:
CID:101600178

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)/C=C/c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC

InChI:
InChI=1S/C36H49NO9/c1-7-37-19-33(20-41-3)16-15-24(42-4)36-23-17-34(40)25(43-5)18-35(46-21(2)38,28(31(36)37)29(44-6)30(33)36)27(23)32(34)45-26(39)14-13-22-11-9-8-10-12-22/h8-14,23-25,27-32,40H,7,15-20H2,1-6H3/b14-13+/t23-,24+,25+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+/m1/s1

InChIKey:
TUDVGRLJFDPGNJ-VGAWPALCSA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)/C=C/cccccc6)))))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC

Functional groups:
CC(=O)OC, CN(C)C, CO, COC, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13

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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: 2.946

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Chemical structure download