(8S)-2,3,9,10-tetramethoxy-8-(trichloromethyl)-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline

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	2d5f3f7c-520f-4bad-bb08-ed13cc3014d6
Taxonomy	Alkaloids and derivatives > Protoberberine alkaloids and derivatives
IUPAC Name	(8S)-2,3,9,10-tetramethoxy-8-(trichloromethyl)-6,8-dihydro-5H-isoquinolino[2,1-b]isoquinoline
SMILES (Canonical)	COC1=C(C2=C(C=C1)C=C3C4=CC(=C(C=C4CCN3C2C(Cl)(Cl)Cl)OC)OC)OC
SMILES (Isomeric)	COC1=C(C2=C(C=C1)C=C3C4=CC(=C(C=C4CCN3[C@@H]2C(Cl)(Cl)Cl)OC)OC)OC
InChI	InChI=1S/C22H22Cl3NO4/c1-27-16-6-5-13-9-15-14-11-18(29-3)17(28-2)10-12(14)7-8-26(15)21(22(23,24)25)19(13)20(16)30-4/h5-6,9-11,21H,7-8H2,1-4H3/t21-/m0/s1
InChI Key	FHXWFRSCCGCKAD-NRFANRHFSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₂Cl₃NO₄
Molecular Weight	470.80 g/mol
Exact Mass	469.061441 g/mol
Topological Polar Surface Area (TPSA)	40.20 Å²
XlogP	5.60

Synonyms

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There are no found synonyms.

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
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.79%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.27%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.61%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.80%	92.94%
CHEMBL5747	Q92793	CREB-binding protein	93.52%	95.12%
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.81%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.74%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.51%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.39%	97.25%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.80%	95.78%
CHEMBL2535	P11166	Glucose transporter	86.68%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.87%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.86%	91.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.70%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.18%	94.78%
CHEMBL4208	P20618	Proteasome component C5	84.93%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL2056	P21728	Dopamine D1 receptor	84.57%	91.00%
CHEMBL1871	P10275	Androgen Receptor	83.54%	96.43%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.50%	96.86%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.77%	96.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.69%	90.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.51%	100.00%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	80.42%	98.33%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.23%	92.38%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.23%	96.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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