Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004590

Phytochemical name: Maritimein

Synonymous chemical names:
Maritimein, maritimein

External chemical identifiers:
CID:CID_6450184, ChEMBL:CHEMBL2165570, ZINC:ZINC000033985284, FDASRS:4PTU0WDQ7M, SureChEMBL:SCHEMBL1706306

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1

InChIKey:
SYRURBPRFQUYQS-RHEJLWEFSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))O/C=C\cccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, cO, c/C=C1\OccC1=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS085607, MSBNK-RIKEN_ReSpect-PS085611, MSBNK-RIKEN_ReSpect-PS085610, MSBNK-RIKEN_ReSpect-PS085609, MSBNK-RIKEN_ReSpect-PS085612, MSBNK-RIKEN_ReSpect-PS085608, MSBNK-RIKEN_ReSpect-PS085606, MSBNK-RIKEN_ReSpect-PS085601, MSBNK-RIKEN_ReSpect-PS085604, MSBNK-RIKEN_ReSpect-PS085603, MSBNK-RIKEN_ReSpect-PS085602, MSBNK-RIKEN-PR100807, MSBNK-RIKEN-PR100360, MSBNK-RIKEN-PR020067, MSBNK-RIKEN_ReSpect-PS085605

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21

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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: Aurones

NP-Likeness score: 1.591

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Chemical structure download