Summary

IMPPAT Phytochemical identifier: IMPHY011092

Phytochemical name: Stenophyllanin A

Synonymous chemical names:
stenophyllanin a

External chemical identifiers:
CID:101651021

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Chemical structure information

SMILES:
OC1Cc2c(O)cc(c(c2OC1c1ccc(c(c1)O)O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3-c1c(C(=O)OC2[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(3-20(18)59)47-27(66)6-14-19(58)10-21(60)32(48(14)84-47)35-34-36-33(44(74)46(76)45(34)75)31-17(9-26(65)40(70)43(31)73)55(80)87-51(50(35)86-56(36)81)49-28(83-52(77)13-4-22(61)37(67)23(62)5-13)11-82-53(78)15-7-24(63)38(68)41(71)29(15)30-16(54(79)85-49)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,35,47,49-51,57-76H,6,11H2/t27?,28-,35-,47?,49-,50+,51?/m1/s1

InChIKey:
MRRHAYNXHYEUOD-KJJOKTLFSA-N

DeepSMILES:
OCCccO)cccc6OC%10cccccc6)O))O))))))))[C@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)OC%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)OC1C3c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3C2C(O)OC1C3C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3C2C(C)CC1C3C1CCCC2CCC(C3CCCCC3)CC21)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: 1.271

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Chemical structure download