Summary

IMPPAT Phytochemical identifier: IMPHY005941

Phytochemical name: Ingol 12-acetate

Synonymous chemical names:
ingol 12-acetate, ingol-12-acetate

External chemical identifiers:
CID:536571

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Chemical structure information

SMILES:
CC(=O)OC1C(C)C(=O)C23CC(C(C3(O2)C=C(C(C(C2C1C2(C)C)O)O)C)O)C

InChI:
InChI=1S/C22H32O7/c1-9-7-21-18(26)10(2)8-22(21,29-21)19(27)11(3)17(28-12(4)23)14-13(20(14,5)6)16(25)15(9)24/h7,10-11,13-18,24-26H,8H2,1-6H3

InChIKey:
JFZZVNOEGLOJCR-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCC)C=O)CCCCC5O6)C=CCCCC%14C3C)C))))O))O))C))))O))C

Functional groups:
CC(=O)C1(C)OC1(C)C=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CC2CCC=CC23CCCC12O3

Scaffold Graph/Node level:
OC1CCC2CC2CCCCC23CCCC12O3

Scaffold Graph level:
CC1CCC2CC2CCCCC23CCCC12C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 3.391

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Chemical structure download