Summary

IMPPAT Phytochemical identifier: IMPHY009011

Phytochemical name: Sambacin

Synonymous chemical names:
sambacin

External chemical identifiers:
CID:131752486

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Chemical structure information

SMILES:
OC[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@H]1COC(=O)/C=C1/C(=COC(/C1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O2)C)C

InChI:
InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6+/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1

InChIKey:
SIVWXOPASOMQQC-IYVBEFEUSA-N

DeepSMILES:
OC[C@@H][C@@H]C[C@@H][C@@H][C@H]5COC=O)/C=C/C=COC/C/6=C/C)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))C=O)O%11)))))))))C)))))C

Functional groups:
CC=C1/C(=CC(=O)OC)C(C(=O)OC)=COC1O[C@@H](C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2=CC(=O)OCC3CCC(C3)OC(=O)C2=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(OC2CCCCO2)OCC2C(O)OC3CCC(COC(O)CC12)C3

Scaffold Graph level:
CC1CCC2CCC(C2)CC(C)C2CCC(CC3CCCCC3)C(C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 2.516

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Chemical structure download