Summary

IMPPAT Phytochemical identifier: IMPHY010796

Phytochemical name: Sanggenone D

Synonymous chemical names:
sanggenone d

Chemical structure information

SMILES:
CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C

InChI:
InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m0/s1

InChIKey:
SUOXGDJCEWTZIZ-HCEROAJISA-N

DeepSMILES:
CC=CCCOccC5O)OccC9=O))cO)ccc6)O))[C@H]C=CC)C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O))))))))))))))))cccc6)O))))))))))C

Functional groups:
CC(C)=CC, CC=C(C)C, cC(C)=O, cO, cOC, cOC(c)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc(C3C=CCC(c4ccccc4)C3C(=O)c3ccccc3)ccc2OC2c3ccccc3OC12

Scaffold Graph/Node level:
OC1C2CC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)CCC2OC2C3CCCCC3OC12

Scaffold Graph level:
CC1C2CC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)CCC2CC2C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones, Dihydroflavonols

NP-Likeness score: 2.054

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Chemical structure download