Summary

IMPPAT Phytochemical identifier: IMPHY011091

Phytochemical name: Stenophyllanin B

Synonymous chemical names:
stenophyllanin b

External chemical identifiers:
CID:101458433

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Chemical structure information

SMILES:
OC1Cc2c(OC1c1ccc(c(c1)O)O)cc(c(c2O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c(C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]2OC(=O)c2cc(O)c(c(c2)O)O)cc(c(c3O)O)O)O)O)cc(c(c1O)O)O)O)O

InChI:
InChI=1S/C56H40O31/c57-18-2-1-12(3-19(18)58)48-26(65)6-14-27(83-48)10-20(59)32(37(14)66)35-34-36-33(45(74)47(76)46(34)75)31-17(9-25(64)41(70)44(31)73)55(80)87-51(50(35)86-56(36)81)49-28(84-52(77)13-4-21(60)38(67)22(61)5-13)11-82-53(78)15-7-23(62)39(68)42(71)29(15)30-16(54(79)85-49)8-24(63)40(69)43(30)72/h1-5,7-10,26,28,35,48-51,57-76H,6,11H2/t26?,28-,35-,48?,49-,50+,51+/m1/s1

InChIKey:
ZQRDOSBLXDFSAI-UOONOJRISA-N

DeepSMILES:
OCCccOC6cccccc6)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)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O)))))))))))O

Functional groups:
CO, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3c1ccc2c(c1)CCC(c1ccccc1)O2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3C2C(O)OC1C3C1CCC2OC(C3CCCCC3)CCC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3C2C(C)CC1C3C1CCC2CC(C3CCCCC3)CCC2C1)C1CCCCC1

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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: 1.251

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Chemical structure download