Summary

IMPPAT Phytochemical identifier: IMPHY014420

Phytochemical name: Mongolicain A

Synonymous chemical names:
mongolicain a

External chemical identifiers:
CID:44576149, ChEMBL:CHEMBL508660

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Chemical structure information

SMILES:
O[C@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(c(c1)O)O)C1[C@@H]2OC(=O)C4C1(O3)C(=O)C(=C4c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC[C@H]2OC(=O)c2c(-c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O

InChI:
InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2/t21-,23+,32?,33?,44+,46+,47-,48-,55?/m0/s1

InChIKey:
GCVPUYDXNUQSNY-HQBBCIADSA-N

DeepSMILES:
O[C@H]CccO)cccc6O[C@@H]%10cccccc6)O))O))))))))C[C@@H]OC=O)CC6O9)C=O)C=C5ccC=O)O[C@H]%13[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O

Functional groups:
CC(=O)OC, CO, cC(=O)OC, cC1=C(O)C(=O)CC1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)C2C4=CC(=O)C23Oc2ccc4c(c2C13)OC(c1ccccc1)CC4

Scaffold Graph/Node level:
OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CC(O)C67OC8CCC9CCC(C%10CCCCC%10)OC9C8C6C(OC(O)C57)C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CC(C)C67CC8CCC9CCC(C%10CCCCC%10)CC9C8C6C(CC(C)C57)C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Complex tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.4

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Chemical structure download