Summary

IMPPAT Phytochemical identifier: IMPHY014417

Phytochemical name: Ingenol 20-hexadecanoate

Synonymous chemical names:
ingenol-20-hexadecanoate

External chemical identifiers:
CID:44566860, ChEMBL:CHEMBL443348, ZINC:ZINC000101507714

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C

InChI:
InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)41-27-21-25-29-26(33(29,4)5)20-24(3)34(31(25)38)22-23(2)30(37)35(34,40)32(27)39/h21-22,24-26,29-30,32,37,39-40H,6-20H2,1-5H3/t24-,25+,26-,29+,30+,32-,34?,35-/m1/s1

InChIKey:
KPQZTVYTLWHCAU-YBNZXPRSSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]O)C=C5)C))))C7=O)))C

Functional groups:
CC(=O)OC(C)=CC, CC(C)=CC, CC(C)=O, 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: 2.077

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Chemical structure download