Summary

IMPPAT Phytochemical identifier: IMPHY008680

Phytochemical name: Psiguavin

Synonymous chemical names:
psiguavin

External chemical identifiers:
CID:131752694

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Chemical structure information

SMILES:
OC1Cc2c(O)cc(c3c2OC1C1=CC(=O)C2(C1C1(OC2=O)C(=O)C2=C4C1c1c5C(=O)OC(C(C32)OC4=O)C2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OCC2OC(=O)c2cc(-c5c(c(c1O)O)O)c(O)c(c2O)O)cc(c(c3O)O)O)O)O)O)O

InChI:
InChI=1S/C55H34O31/c56-14-6-15(57)24-25-26-29-30(55(47(26)72)46-13(5-20(61)54(46,79)53(78)86-55)41-18(60)2-8(14)42(24)82-41)28-27-21(37(68)40(71)38(28)69)9-1-12(32(63)39(70)31(9)62)50(75)81-19-7-80-48(73)10-3-16(58)33(64)35(66)22(10)23-11(4-17(59)34(65)36(23)67)49(74)83-43(19)45(85-51(27)76)44(25)84-52(29)77/h1,3-6,18-19,25,30,41,43-46,56-60,62-71,79H,2,7H2

InChIKey:
VSPCKOOTYYLLDQ-UHFFFAOYSA-N

DeepSMILES:
OCCccO)cccc6OC%10C=CC=O)CC5COC5=O)))C=O)C=CC5ccC=O)OCCC%21%10)OC%10=O))))COC=O)cccO)ccc6-ccC=O)OCC%15OC=O)ccc-c%25ccc%29O))O))O)))cO)cc6O))O))))))))))))cccc6O))O))O))))))O))O)))))))))))))))))))O)))))))))O

Functional groups:
CC1=CC(=O)CC1, CO, COC(C)=O, O=C1CCC2=C1CCOC2=O, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C3C4=C1C(c1cccc5c1C(=O)OC2C1OC(=O)c2ccccc2-c2ccccc2C(=O)OCC1OC(=O)c1cccc-5c1)C1(OC(=O)C2C(=O)C=C(C5CCc6cccc3c6O5)C21)C4=O

Scaffold Graph/Node level:
OC1CC2C3CCC4CCCC(C4O3)C3C4OC(O)C5C3C(O)C3(OC(O)C1C23)C5C1CCCC2C3CCCC(C3)C(O)OC3COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C21

Scaffold Graph level:
CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3C(CCCC3C3C4C(C)CC2C2C5CCCC6CCC(CC65)C5CC(C)C6C(C)CC3(C(C)C24)C56)C2CCCC1C2

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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: 1.495

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Chemical structure download