Summary

IMPPAT Phytochemical identifier: IMPHY004422

Phytochemical name: Siamine

Synonymous chemical names:
siamine

External chemical identifiers:
CID:5359163, FDASRS:O0P6RV2UTU, SureChEMBL:SCHEMBL4955161

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)cc([nH]c2=O)C

InChI:
InChI=1S/C10H9NO3/c1-5-2-6-3-7(12)4-8(13)9(6)10(14)11-5/h2-4,12-13H,1H3,(H,11,14)

InChIKey:
RDYSDCWZHHUGIB-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)cc[nH]c6=O)))C

Functional groups:
c=O, cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]ccc2ccccc12

Scaffold Graph/Node level:
OC1NCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Isoquinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.6

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Chemical structure download