Summary

IMPPAT Phytochemical identifier: IMPHY002671

Phytochemical name: Casuariin

Synonymous chemical names:
casuariin

External chemical identifiers:
CID:14035442, ChEMBL:CHEMBL509562, ZINC:ZINC000095616064, SureChEMBL:SCHEMBL1883046

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Chemical structure information

SMILES:
O[C@@H]1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3-c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O

InChI:
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1

InChIKey:
CHBITXAMNKHJCR-JNUHSSLSSA-N

DeepSMILES:
O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H]OC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@H]O)c6cO)cc%10O))O)))))))))))O))O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
CO, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC(C2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC2C4)OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OCCC(C2OC(O)C3CCCCC3C3CCCC4CC2OC(O)C43)OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCCC(C2CC(C)C3CCCCC3C3CCCC4CC2CC(C)C43)CC(C)C2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.118

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Chemical structure download