Summary

IMPPAT Phytochemical identifier: IMPHY001904

Phytochemical name: Serotobenine

Synonymous chemical names:
serotobenine, serotobenine (indole alkaloid)

External chemical identifiers:
CID:11725426, ZINC:ZINC000014696265

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@H]1Oc2c3[C@@H]1C(=O)NCCc1c3c(cc2)[nH]c1

InChI:
InChI=1S/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24)/t18-,19+/m0/s1

InChIKey:
GEJUXZYANAYHRZ-RBUKOAKNSA-N

DeepSMILES:
COcccccc6O))))[C@H]Occ[C@@H]5C=O)NCCcc8ccc%12))[nH]c5

Functional groups:
CNC(C)=O, cO, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCCc2c[nH]c3ccc4c(c23)C1C(c1ccccc1)O4

Scaffold Graph/Node level:
OC1NCCC2CNC3CCC4OC(C5CCCCC5)C1C4C23

Scaffold Graph level:
CC1CCCC2CCC3CCC4CC(C5CCCCC5)C1C4C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.628

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Chemical structure download