Summary

IMPPAT Phytochemical identifier: IMPHY013287

Phytochemical name: Schimawalin B

Synonymous chemical names:
schimawalin b

External chemical identifiers:
CID:16130316

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Chemical structure information

SMILES:
OCC(C(C(C(OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC3C(OCC(=O)c4c(-c2c(c1O)O)c(O)c(c(c4)O)O)OC(C(C3OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O)O)O)C=O)OC(=O)c1cc(O)c(c(c1)O)O)O)O

InChI:
InChI=1S/C75H52O48/c76-13-35(88)51(97)60(116-66(104)16-1-25(78)44(90)26(79)2-16)39(14-77)115-72(110)23-9-32(85)48(94)56(102)58(23)113-37-11-21-41(55(101)52(37)98)40-19(7-31(84)47(93)54(40)100)36(89)15-112-74-64(121-70(21)108)63(119-67(105)17-3-27(80)45(91)28(81)4-17)65(120-68(106)18-5-29(82)46(92)30(83)6-18)75(123-74)122-73(111)24-10-33(86)49(95)57(103)59(24)114-38-12-22-43-42-20(69(107)118-62(43)53(38)99)8-34(87)50(96)61(42)117-71(22)109/h1-12,14,35,39,51,60,63-65,74-76,78-88,90-103H,13,15H2

InChIKey:
DLUUWUXPYGQUJI-UHFFFAOYSA-N

DeepSMILES:
OCCCCCOC=O)cccO)ccc6OcccC=O)OCCOCC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O))))))))OCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O))))))))))))))))))O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))O))O

Functional groups:
CC=O, CO, c=O, cC(=O)OC, cC(=O)OC(C)OC(C)OC, cC(C)=O, cO, cOc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCOC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OCC(=O)c3ccccc3-2)OC(OC(=O)c2ccccc2Oc2cc3oc(=O)c4cccc5oc(=O)c(c2)c3c54)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC1COC2OC(OC(O)C3CCCCC3OC3CC4OC(O)C5CCCC6OC(O)C(C3)C4C65)C(OC(O)C3CCCCC3)C(OC(O)C3CCCCC3)C2OC(O)C2CC(OC3CCCCC3C(O)OCCOC(O)C3CCCCC3)CCC2C2CCCCC12

Scaffold Graph level:
CC(CCCCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CCC(C)C3CCCCC32)CC(CC(C)C2CCCCC2CC2CC3CC(C)C4CCCC5CC(C)C(C2)C3C54)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)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: 1.054

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Chemical structure download