Summary

IMPPAT Phytochemical identifier: IMPHY007117

Phytochemical name: 3alpha-(3,4,5-Trimethoxybenzoyloxy)tropane

Synonymous chemical names:
3alpha-(3,4,5-trimethoxybenzoyloxy)tropane

External chemical identifiers:
CID:667778, ZINC:ZINC000004975504

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C

InChI:
InChI=1S/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3/t12-,13+,14?

InChIKey:
DJIVYOZJUUNZBB-PBWFPOADSA-N

DeepSMILES:
COcccccc6OC)))OC))))C=O)OCC[C@@H]CC[C@H]C7)N5C

Functional groups:
CN(C)C, cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC(C1)N2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC(C1)N2)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.6

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Chemical structure download