Summary

IMPPAT Phytochemical identifier: IMPHY002482

Phytochemical name: Rugosin C

Synonymous chemical names:
rugosin c

External chemical identifiers:
CID:101590860

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Chemical structure information

SMILES:
O=C1OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(c(c3)O)O)[C@H]3[C@H]([C@@H]2OC(=O)c2c(-c4c1cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c4O)O)c(O)c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1-c1c(O3)cc(O)c(c1O)O)O)O

InChI:
InChI=1S/C47H32O30/c48-14-1-9(2-15(49)27(14)54)43(67)77-47-41-40(76-46(70)11-4-17(51)29(56)34(61)25(11)26-20(72-41)7-19(53)30(57)36(26)63)39-22(74-47)8-71-44(68)12-6-21(73-38-13(42(65)66)5-18(52)31(58)37(38)64)32(59)35(62)24(12)23-10(45(69)75-39)3-16(50)28(55)33(23)60/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1

InChIKey:
YUGQNXZWZNNEHF-XKKQMMHGSA-N

DeepSMILES:
O=COC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)cc-cc%15ccOcccccc6O))O))O)))C=O)O)))))cc6O))O))))))cO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccO%13)ccO)cc6O))O)))))))O))O

Functional groups:
cC(=O)O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OC2COC(=O)c3cc(Oc4ccccc4)ccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3OC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1OC2COC(O)C3CC(OC4CCCCC4)CCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3OC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CC(CC4CCCCC4)CCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3CC12)C1CCCCC1

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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: 1.128

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Chemical structure download