Salsolinol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0a71a2a1-b992-4381-be34-3278b81abb9d
Taxonomy	Organoheterocyclic compounds > Tetrahydroisoquinolines
IUPAC Name	(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES (Canonical)	CC1C2=CC(=C(C=C2CCN1)O)O
SMILES (Isomeric)	C[C@H]1C2=CC(=C(C=C2CCN1)O)O
InChI	InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
InChI Key	IBRKLUSXDYATLG-LURJTMIESA-N
Popularity	293 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₃NO₂
Molecular Weight	179.22 g/mol
Exact Mass	179.094628657 g/mol
Topological Polar Surface Area (TPSA)	52.50 Å²
XlogP	1.00

Synonyms

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(-)-Salsolinol

27740-96-1

(S)-salsolinol

(1s)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

S-(-)-Salsolinol

CHEBI:113

CHEMBL1195032

6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (1S)-

6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-

9ILS801M65

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3397	P11712	Cytochrome P450 2C9	15848.9 nM	Potency	via CMAUP
CHEMBL217	P14416	Dopamine D2 receptor	5000 nM	Ki	PMID: 24559070
CHEMBL234	P35462	Dopamine D3 receptor	500 nM 500 nM	Ki Ki	via Super-PRED PMID: 24559070
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	251.2 nM 251.2 nM 6309.6 nM	Potency Potency Potency	via CMAUP via Super-PRED via CMAUP
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	1995.3 nM 1995.3 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	11220.2 nM	Potency	via CMAUP
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	12589.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.01%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	85.63%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.44%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.53%	93.40%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.40%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.80%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.70%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aconitum carmichaelii

Aconitum jaluense

Aconitum japonicum

Aconitum kusnezoffii

Aconitum liangshanicum

Aconitum sachalinense

Aconitum volubile var. pubescens

Asteriscus graveolens