Summary

IMPPAT Phytochemical identifier: IMPHY009127

Phytochemical name: Wyomin

Synonymous chemical names:
wyomin

External chemical identifiers:
CID:44257983

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC(CO[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)[C@H]([C@@H](C2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI:
InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3/t9?,17?,18?,21-,22+,23+,25-,26-,27-,28?,29?,30?,31-,32+,33+/m0/s1

InChIKey:
LHMSJZLSCNPWNJ-DQZXOAIFSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H][C@@H]C6O))O))O))))))cccc6O))c=O)cco6)cccccc6)O))O

Functional groups:
CO, COC, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)c(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)C(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)C(C3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.857

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Chemical structure download