(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CNP0339611.1 · C12H15NO4 · View on COCONUT ↗

2D Structure

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Identifiers

Name	(S)-6,7-dihydroxy-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC Name	(3~{S})-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2~{H}-isoquinoline-3-carboxylic acid
COCONUT ID	CNP0339611.1
CAS	796881-85-1
InChIKey	FFRYJJHJNRQBMO-QMMMGPOBSA-N
InChI	InChI=1S/C12H15NO4/c1-12(2)7-5-10(15)9(14)4-6(7)3-8(13-12)11(16)17/h4-5,8,13-15H,3H2,1-2H3,(H,16,17)/t8-/m0/s1
SMILES	CC1(C)N[C@H](C(=O)O)CC2=CC(O)=C(O)C=C21

Properties

Molecular Formula	C12H15NO4
Molecular Weight	237.25
Exact Mass	237.10011
Log P (ALogP)	0.93
TPSA	89.79
H-Bond Donors / Acceptors	4 / 4
Rotatable Bonds	1
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.55
NP-likeness	1.64

Classification

NP Pathway	Alkaloids
NP Superclass
NP Class
Chemical Superclass	Organoheterocyclic compounds
Chemical Class	Tetrahydroisoquinolines
Chemical Subclass	Tetrahydroisoquinolines

Reported in GR-MAPs Plants

Mucuna pruriens	as “Mucuna pruriens” in COCONUT

References (1)

10.1016/J.PHYTOCHEM.2004.08.045

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound