Summary

IMPPAT Phytochemical identifier: IMPHY003531

Phytochemical name: Rosmaricine

Synonymous chemical names:
rosmaricine

External chemical identifiers:
CID:330877, ChEBI:174658

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Chemical structure information

SMILES:
O=C1OC2C3C1(CCCC3(C)C)c1c(C2N)cc(c(c1O)O)C(C)C

InChI:
InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3

InChIKey:
NFXKGLBUURRKEA-UHFFFAOYSA-N

DeepSMILES:
O=COCCC5CCCC6C)C)))))ccC6N))cccc6O))O))CC)C

Functional groups:
CN, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2Cc3ccccc3C13CCCCC23

Scaffold Graph/Node level:
OC1OC2CC3CCCCC3C13CCCCC23

Scaffold Graph level:
CC1CC2CC3CCCCC3C13CCCCC23

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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: 2.518

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Chemical structure download