Summary

IMPPAT Phytochemical identifier: IMPHY005206

Phytochemical name: Rosmaquinone

Synonymous chemical names:
rosmaquinone

External chemical identifiers:
CID:23243691, ChEMBL:CHEMBL1079895, ZINC:ZINC000049031405, MolPort-047-581-984

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Chemical structure information

SMILES:
O[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3

InChI:
InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,22H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1

InChIKey:
IQNNDXVLTVLXLJ-FORWCCJISA-N

DeepSMILES:
O[C@H]C=CC=O)C=O)C=C6)CC)C)))))[C@@][C@@H][C@@H]6OC5=O))))CC)C)CCC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(C1=O)C13CCCCC1C(C2)OC3=O

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)C4(CCCCC34)C2C1O

Scaffold Graph level:
CC1CCC2CC3CC(C)C4(CCCCC34)C2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.987

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Chemical structure download