Summary

IMPPAT Phytochemical identifier: IMPHY008931

Phytochemical name: 16-O-acetylisoiridogermanal

Synonymous chemical names:
16-o-acetyl-isoiridogermanal, 16-o-acetylisoiridogermanal

External chemical identifiers:
CID:44559086, ChEMBL:CHEMBL463403, ZINC:ZINC000101558706

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Chemical structure information

SMILES:
O=C/C(=C1/CC[C@]([C@@]([C@@H]1CCCOC(=O)C)(C)CC/C=C(/[C@@H](C/C=C(/CCC=C(C)C)C)O)C)(C)O)/C

InChI:
InChI=1S/C32H52O5/c1-23(2)12-9-13-24(3)16-17-30(35)25(4)14-10-19-31(7)29(15-11-21-37-27(6)34)28(26(5)22-33)18-20-32(31,8)36/h12,14,16,22,29-30,35-36H,9-11,13,15,17-21H2,1-8H3/b24-16+,25-14+,28-26-/t29-,30-,31+,32+/m1/s1

InChIKey:
YLBQHEKHEQVFLJ-RSBZPSGXSA-N

DeepSMILES:
O=C/C=C/CC[C@][C@@][C@@H]/6CCCOC=O)C)))))))C)CC/C=C/[C@@H]C/C=C/CCC=CC)C)))))C))))O))C))))))C)O)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Acyclic triterpenoids

NP-Likeness score: 3.083

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Chemical structure download