Summary

IMPPAT Phytochemical identifier: IMPHY000902

Phytochemical name: Nigakihemiacetal A

Synonymous chemical names:
nigakihemiacetal-a

External chemical identifiers:
CID:441803, ChEBI:7567

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Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)(C)O

InChI:
InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1

InChIKey:
POGHHDUAPIJTLG-XWNOXRIFSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]OC))[C@@][C@H][C@@]6[C@@H]C%10)OCC6)O))))C)))C)O

Functional groups:
CC(O)OC, CO, COC, COC(=CC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2CC3OCCC4CCCC(C12)C43

Scaffold Graph/Node level:
OC1CCCC2CC3OCCC4CCCC(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CCCC4CCCC(C12)C43

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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: 3.574

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Chemical structure download