Summary

IMPPAT Phytochemical identifier: IMPHY001040

Phytochemical name: Celapanine

Synonymous chemical names:
celapanine

External chemical identifiers:
CID:442518, ChEBI:3519

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccoc3)[C@]3([C@@]([C@H]1OC(=O)c1cccnc1)(C)[C@H](CCC3C)OC(=O)C)OC2(C)C

InChI:
InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24+,25-,29-,30+/m0/s1

InChIKey:
MHXMEJIEIHJTGN-GTTNOKDOSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H][C@@H]OC=O)cccoc5)))))))[C@][C@@][C@H]6OC=O)ccccnc6)))))))))C)[C@H]CCC6C))))OC=O)C)))))OC5C)C

Functional groups:
CC(=O)OC, COC, cC(=O)OC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2COC3(CCCCC13)C2OC(=O)c1ccoc1)c1cccnc1

Scaffold Graph/Node level:
OC(OC1CC2COC3(CCCCC13)C2OC(O)C1CCOC1)C1CCCNC1

Scaffold Graph level:
CC(CC1CC2CCC3(CCCCC13)C2CC(C)C1CCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Agarofuran sesquiterpenoids

NP-Likeness score: 1.981

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Chemical structure download