Summary

IMPPAT Phytochemical identifier: IMPHY008262

Phytochemical name: (1S,2S,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,41,43-pentaoxanonacyclo[27.1

Synonymous chemical names:
guajavin b

External chemical identifiers:
CID:101676954

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Chemical structure information

SMILES:
O[C@@H]1Cc2c(O[C@@H]1c1cc(O)c(c(c1)O)O)cc(c(c2O)[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c3C(=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)O

InChI:
InChI=1S/C56H38O32/c57-14-7-21-10(3-20(63)48(84-21)9-1-15(58)35(65)16(59)2-9)34(64)26(14)31-30-33-29(44(74)47(77)45(30)75)28-32-27(42(72)46(76)43(28)73)25-13(6-19(62)38(68)41(25)71)53(79)85-22-8-83-52(78)11-4-17(60)36(66)39(69)23(11)24-12(5-18(61)37(67)40(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,20,22,31,48-51,57-77H,3,8H2/t20-,22+,31+,48-,49+,50+,51-/m1/s1

InChIKey:
YRBMKGMWALNDRF-IFJDGRBTSA-N

DeepSMILES:
O[C@@H]CccO[C@@H]6cccO)ccc6)O))O)))))))cccc6O))[C@@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)O[C@@H]%14[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)))))))))))O

Functional groups:
CO, cC(=O)OC, 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)c2c-4cccc2C1c1ccc2c(c1)CCC(c1ccccc1)O2

Scaffold Graph/Node level:
OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CCCC6C5C(O)OC(C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12)C6C1CCC2OC(C3CCCCC3)CCC2C1

Scaffold Graph level:
CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CCCC6C5C(C)CC(C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12)C6C1CCC2CC(C3CCCCC3)CCC2C1

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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: 1.163

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Chemical structure download