Summary

IMPPAT Phytochemical identifier: IMPHY007595

Phytochemical name: Castalin

Synonymous chemical names:
castalin

External chemical identifiers:
CID:99973, SureChEMBL:SCHEMBL12478165

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Chemical structure information

SMILES:
OCC1OC(=O)c2cc(O)c(c(c2-c2c3C(=O)OC(C1O)C1OC(=O)c4c(C1O)c(O)c(c(c4-c3c(c(c2O)O)O)O)O)O)O

InChI:
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2

InChIKey:
PPUHUWSVCUJGTD-UHFFFAOYSA-N

DeepSMILES:
OCCOC=O)cccO)ccc6-ccC=O)OCC%15O))COC=O)ccC6O))cO)ccc6-c%14ccc%18O))O))O))))O))O))))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC2OC(=O)c3c(cccc3-c3cccc4c3C(=O)OC2C4)-c2ccccc21

Scaffold Graph/Node level:
OC1OCCC2OC(O)C3C(CCCC3C3CCCC4CC2OC(O)C43)C2CCCCC12

Scaffold Graph level:
CC1CCCC2CC(C)C3C(CCCC3C3CCCC4CC2CC(C)C43)C2CCCCC12

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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: 1.528

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Chemical structure download