Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000936

Phytochemical name: Neopelline

Synonymous chemical names:
neopelline

External chemical identifiers:
CID:CID_101289530

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Chemical structure information

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

InChI:
InChI=1S/C33H45NO8/c1-6-34-16-31(17-38-3)13-12-23(36)33-21-14-20-22(39-4)15-32(42-18(2)35,25(29(33)34)27(40-5)28(31)33)24(21)26(20)41-30(37)19-10-8-7-9-11-19/h7-11,20-29,36H,6,12-17H2,1-5H3/t20-,21-,22+,23?,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1/s1

InChIKey:
XLRLDVRIQBZJPD-OQQNHCLFSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)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: 2.971

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Chemical structure download