Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016701

Phytochemical name: Tremasperin

Synonymous chemical names:
Tremasperin, tremasperin

External chemical identifiers:
CID:CID_102107503

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@H]([C@H]2O)O)O)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C30H34O16/c1-11(32)42-10-19-23(36)24(37)26(39)29(44-19)21-17(45-30-27(40)25(38)22(35)18(9-31)46-30)8-15(34)20-14(33)7-16(43-28(20)21)12-3-5-13(41-2)6-4-12/h3-8,18-19,22-27,29-31,34-40H,9-10H2,1-2H3/t18-,19-,22+,23+,24-,25-,26-,27-,29+,30-/m1/s1

InChIKey:
GPHUXNDOOHMAOE-LNVHJQEESA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6[C@@H]O[C@H]COC=O)C))))[C@@H][C@H][C@H]6O))O))O))))))occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)c(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2C1CCCCC1

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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: 1.755

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Chemical structure download