Summary

IMPPAT Phytochemical identifier: IMPHY006510

Phytochemical name: (1S,4S,5R,6R,7R,8R,13S,17S,18S,19R)-8-[(Z)-3,4-dimethylpent-2-enyl]-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

Synonymous chemical names:
quecellin

External chemical identifiers:
CID:5459060

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Chemical structure information

SMILES:
C/C(=C/C[C@H]1C(=O)OC2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)/C(C)C

InChI:
InChI=1S/C27H38O7/c1-12(2)13(3)7-8-16-20-15(5)21(29)27(32)24-25(6)17(14(4)9-18(28)22(25)30)10-19(34-23(16)31)26(20,24)11-33-27/h7,9,12,15-17,19-22,24,29-30,32H,8,10-11H2,1-6H3/b13-7-/t15-,16-,17+,19?,20-,21-,22-,24-,25-,26+,27-/m1/s1

InChIKey:
OLLSASRUNICQER-TVAMVDQESA-N

DeepSMILES:
C/C=C/C[C@H]C=O)OC[C@@][C@@H]6[C@@H]C)[C@@H]O)[C@][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))OC7))O))))))))))))/CC)C

Functional groups:
C/C=C(C)C, CC(C)=CC(C)=O, CO, COC(C)=O, CO[C@@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.825

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Chemical structure download