Summary

IMPPAT Phytochemical identifier: IMPHY003111

Phytochemical name: (7-Hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-8-yl) 2-methylbut-2-enoate

Synonymous chemical names:
subacaulin

External chemical identifiers:
CID:286759

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Chemical structure information

SMILES:
CC=C(C(=O)OC1C(=C2CC3C(C2C2C(C1O)C(=C)C(=O)O2)(O3)C)C)C

InChI:
InChI=1S/C20H24O6/c1-6-8(2)18(22)24-16-9(3)11-7-12-20(5,26-12)14(11)17-13(15(16)21)10(4)19(23)25-17/h6,12-17,21H,4,7H2,1-3,5H3

InChIKey:
ISXKHMGADCEXKD-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)OCC=CCCCC5CCC%10O))C=C)C=O)O5))))))O3)C)))))C)))))C

Functional groups:
C=C1CCOC1=O, CC(C)=C(C)C, CC1OC1(C)C, CC=C(C)C(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=C1CC3OC3C12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1CC3OC3C12

Scaffold Graph level:
CC1CC2C(CCCC3CC4CC4C32)C1C

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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: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.573

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Chemical structure download