Summary

IMPPAT Phytochemical identifier: IMPHY009244

Phytochemical name: Samadera indica B619376K035

Synonymous chemical names:
samaderine a

External chemical identifiers:
CID:430174

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Chemical structure information

SMILES:
OC1C2OC3OCC4(C1C1(C)C(=O)C=C(C1=CC4=O)C)C(C2)C3=O

InChI:
InChI=1S/C18H18O6/c1-7-3-11(19)17(2)8(7)5-12(20)18-6-23-16-13(21)9(18)4-10(24-16)14(22)15(17)18/h3,5,9-10,14-16,22H,4,6H2,1-2H3

InChIKey:
LOWXZQPJZXJCRZ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC8CC)C=O)C=CC5=CC9=O))))C))))))CC8)C6=O

Functional groups:
CC(=O)C=C1CC(=O)C=C1C, CO, COC(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC(=O)C34COC5OC(CC3C5=O)CC4C12

Scaffold Graph/Node level:
OC1CCC2CC(O)C34COC5OC(CC3C5O)CC4C12

Scaffold Graph level:
CC1CCC2CC(C)C34CCC5CC(CC3C5C)CC4C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.624

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Chemical structure download