Summary

IMPPAT Phytochemical identifier: IMPHY005533

Phytochemical name: Atalanine

Synonymous chemical names:
atalanine

External chemical identifiers:
CID:5281833, ChEBI:2902, ZINC:ZINC000004098818

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)n(C)c1c(c2=O)ccc(c1O)Oc1cccc2c1n(C)c1c3c(O[C@@H]([C@H]3O)C(C)C)cc(c1c2=O)O

InChI:
InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1

InChIKey:
PLAXYWZLYBHIDB-SZAHLOSFSA-N

DeepSMILES:
COcccO)ccc6)nC)ccc6=O))cccc6O))Occcccc6nC)cccO[C@@H][C@H]5O))CC)C))))ccc6c%10=O)))O

Functional groups:
CO, c=O, cO, cOC, cOc, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2cc(Oc3cccc4c(=O)c5ccc6c(c5[nH]c34)CCO6)ccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CC(OC3CCCC4C(O)C5CCC6OCCC6C5NC34)CCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CC(CC3CCCC4C(C)C5CCC6CCCC6C5CC34)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.244

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Chemical structure download