Summary

IMPPAT Phytochemical identifier: IMPHY000757

Phytochemical name: rosmaquinone B

Synonymous chemical names:
rosmaquinone b

External chemical identifiers:
CID:46883407, ChEMBL:CHEMBL1082065, ZINC:ZINC000049047085

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Chemical structure information

SMILES:
CO[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/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1

InChIKey:
CEYZNONDZLXUNG-NYUBLWNDSA-N

DeepSMILES:
CO[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, COC, 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: 2.919

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Chemical structure download