Summary

IMPPAT Phytochemical identifier: IMPHY013178

Phytochemical name: 16-Acetoxy-7-O-Acetylhorminone

Synonymous chemical names:
16-acetoxy-7-o-acetylhorminone

External chemical identifiers:
CID:14164993

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(COC(=O)C)C)C(=O)C2=O)O)C

InChI:
InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,27H,7-11H2,1-6H3/t12?,15-,16+,24+/m1/s1

InChIKey:
DPCAYMPTUWTOLE-IASILQIZSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=CCCOC=O)C))))C))C=O)C6=O))))O))))C

Functional groups:
CC(=O)OC, CC1=C(O)C(C)=C(C)C(=O)C1=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(C1=O)C1CCCCC1CC2

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1O

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1C

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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: Abietane diterpenoids

NP-Likeness score: 2.512

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Chemical structure download