Summary

IMPPAT Phytochemical identifier: IMPHY008664

Phytochemical name: Isoiridogermanal

Synonymous chemical names:
isoiridogermanal

External chemical identifiers:
CID:44559084, ChEMBL:CHEMBL463402, ZINC:ZINC000100159215

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Chemical structure information

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

InChI:
InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1

InChIKey:
KVTCHSWVSFQOTP-YFPNSAJKSA-N

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

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

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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: 3.328

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Chemical structure download