Summary

IMPPAT Phytochemical identifier: IMPHY013045

Phytochemical name: Cryptoquinone

Synonymous chemical names:
cryptoquinone

External chemical identifiers:
CID:11243941, ZINC:ZINC000085558170

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Chemical structure information

SMILES:
CC(C1=CC(=O)C2=C(C1=O)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C)C

InChI:
InChI=1S/C20H26O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15H,6-8,10H2,1-5H3/t15-,20-/m0/s1

InChIKey:
RHYFQBRFLJYSIH-YWZLYKJASA-N

DeepSMILES:
CCC=CC=O)C=CC6=O))C=O)C[C@@H][C@]6C)CCCC6C)C))))))))))))))C

Functional groups:
CC(=O)C1=C(C)C(=O)C=C(C)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C2=C1C(=O)CC1CCCCC21

Scaffold Graph/Node level:
OC1CCC(O)C2C3CCCCC3CC(O)C12

Scaffold Graph level:
CC1CCC(C)C2C3CCCCC3CC(C)C12

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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: 2.607

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Chemical structure download