Summary

IMPPAT Phytochemical identifier: IMPHY014594

Phytochemical name: Acutissimin B

Synonymous chemical names:
acutissimin b

External chemical identifiers:
CID:101676953

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Chemical structure information

SMILES:
O[C@@H]1Cc2c(O[C@@H]1c1ccc(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/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23+,32+,48-,49+,50+,51-/m1/s1

InChIKey:
IGVSILAHFPDUTO-BBKCZMQOSA-N

DeepSMILES:
O[C@@H]CccO[C@@H]6cccccc6)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: 1.202

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Chemical structure download