Summary

IMPPAT Phytochemical identifier: IMPHY014133

Phytochemical name: Ingenol 2,4,6,8,10-tetradecapentaenoate

Synonymous chemical names:
2,4,6,8,10-tetradecapentaenoate ingenol

External chemical identifiers:
CID:6442562

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Chemical structure information

SMILES:
CCC/C=C/C=C/C=C/C=C/C=C/C(=O)OC1C(=CC23C1(O)C(O)C(=CC(C3=O)C1C(CC2C)C1(C)C)CO)C

InChI:
InChI=1S/C34H44O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-22(2)20-33-23(3)18-26-28(32(26,4)5)25(30(33)38)19-24(21-35)29(37)34(31,33)39/h8-17,19-20,23,25-26,28-29,31,35,37,39H,6-7,18,21H2,1-5H3/b9-8+,11-10+,13-12+,15-14+,17-16+

InChIKey:
XFAWWGCMJACTJT-YUKCMHQISA-N

DeepSMILES:
CCC/C=C/C=C/C=C/C=C/C=C/C=O)OCC=CCC5O)CO)C=CCC7=O))CCCC%10C)))C3C)C))))))CO)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2C=CCC3CC=CC13CCC1CC12

Scaffold Graph/Node level:
OC1C2CCCC3CCCC31CCC1CC12

Scaffold Graph level:
CC1C2CCCC3CCCC31CCC1CC12

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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: Diterpenoids

NP Classifier Class: Ingenane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 2.898

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Chemical structure download