Summary

IMPPAT Phytochemical identifier: IMPHY000247

Phytochemical name: Laccijalaric ester II

Synonymous chemical names:
laccijalaric ester iii

External chemical identifiers:
CID:101967083, ZINC:ZINC000238735006

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Chemical structure information

SMILES:
OCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O[C@H]1C=C(C(=O)O)[C@@H]2C[C@@]31[C@@H](C=O)CC[C@H]3C2(C)C)O)O

InChI:
InChI=1S/C31H50O8/c1-30(2)23-19-31(21(20-33)15-16-26(30)31)27(18-22(23)29(37)38)39-28(36)14-10-5-3-4-8-12-24(34)25(35)13-9-6-7-11-17-32/h18,20-21,23-27,32,34-35H,3-17,19H2,1-2H3,(H,37,38)/t21-,23+,24-,25-,26+,27+,31-/m1/s1

InChIKey:
XKNBGOSVAIKPEF-HUCABDBMSA-N

DeepSMILES:
OCCCCCC[C@H][C@@H]CCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5C8C)C)))))))))))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 1.777

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Chemical structure download