Summary

IMPPAT Phytochemical identifier: IMPHY000341

Phytochemical name: Leucopelargonidin tetramer

Synonymous chemical names:
leucopelargonidin tetramer

External chemical identifiers:
CID:102115508

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Chemical structure information

SMILES:
Oc1ccc(cc1)C1Oc2c(C(C1)c1c(O)cc(c3c1OC(CC3)c1ccc(cc1)O)O)c(O)cc(c2C1CC(Oc2c1c(O)cc(c2C1CC(Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O)c1ccc(cc1)O)O

InChI:
InChI=1S/C60H50O16/c61-31-9-1-27(2-10-31)47-18-17-36-40(66)24-42(68)53(58(36)74-47)38-22-49(29-5-13-33(63)14-6-29)76-60-55(38)44(70)26-46(72)57(60)39-23-50(30-7-15-34(64)16-8-30)75-59-54(43(69)25-45(71)56(39)59)37-21-48(28-3-11-32(62)12-4-28)73-51-20-35(65)19-41(67)52(37)51/h1-16,19-20,24-26,37-39,47-50,61-72H,17-18,21-23H2

InChIKey:
HDWMKPOFFLEFOW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))COccCC6)ccO)cccc6OCCC6))cccccc6))O)))))))))O))))))cO)ccc6CCCOcc6cO)ccc6CCCOcc6cO)ccc6)O)))))))cccccc6))O)))))))))O)))))))cccccc6))O)))))))))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCCC4C(C5CCCC6C(C7CCCC8CCC(C9CCCCC9)OC87)CC(C7CCCCC7)OC65)CC(C5CCCCC5)OC34)C3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5C4CCCC5C4CC(C5CCCCC5)CC5C(C6CC(C7CCCCC7)CC7CCCCC76)CCCC54)C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans, Proanthocyanins

NP-Likeness score: 0.811

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Chemical structure download