Summary

IMPPAT Phytochemical identifier: IMPHY002394

Phytochemical name: Ferocolicin

Synonymous chemical names:
ferocolicin

Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C(=O)C=C([C@@H]2COc1ccc2c(c1)oc(=O)cc2)C)C

InChI:
InChI=1S/C26H30O6/c1-15-12-20(28)24-25(3,4)22(31-16(2)27)10-11-26(24,5)19(15)14-30-18-8-6-17-7-9-23(29)32-21(17)13-18/h6-9,12-13,19,22,24H,10-11,14H2,1-5H3/t19-,22+,24-,26+/m0/s1

InChIKey:
TXEAVXYHQMQTHQ-KHONARIJSA-N

DeepSMILES:
CC=O)O[C@@H]CC[C@][C@H]C6C)C))C=O)C=C[C@@H]6COcccccc6)oc=O)cc6))))))))))))C)))))C

Functional groups:
CC(=O)OC, CC(C)=CC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(COc2ccc3ccc(=O)oc3c2)C2CCCCC12

Scaffold Graph/Node level:
OC1CCC2CCC(OCC3CCC(O)C4CCCCC34)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CCC3CCC(C)C4CCCCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids, Terpenoids

NP Classifier Superclass: Coumarins, Sesquiterpenoids

NP Classifier Class: Drimane sesquiterpenoids, Simple coumarins

NP-Likeness score: 2.077

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Chemical structure download