(+-)-Nirtetralin

Details

• Internal ID: a21bd4ae-dfec-4fbf-9126-f2c3625567b5
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
• SMILES (Canonical): COCC1CC2=CC3=C(C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
• SMILES (Isomeric): COC[C@H]1CC2=CC3=C(C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
• InChI: InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m1/s1
• InChI Key: LHQDZANQXMRHIV-LZJOCLMNSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₇
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19915329 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 3.60

Synonyms

• (+-)-Nirtetralin
• 50656-78-5
• ( inverted exclamation markA)-Nirtetralin
• 84YF82N9YT
• (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
• UNII-84YF82N9YT
• DTXSID40964894
• HY-N10830
• AKOS040740426
• Nirtetralin, >=95% (LC/MS-ELSD)
• CS-0637023
• (5R,6S,7S)-5-(3',4'-DIMETHOXYPHENYL)-4-METHOXY-6,7-BIS(METHOXYMETHYL)-5,6,7,8-TETRAHYDRONAPHTHO(2,3-D)(1'',3'')DIOXOLE
• (5R,6S,7S)-5-(3,4-DIMETHOXYPHENYL)-5,6,7,8-TETRAHYDRO-4-METHOXY-6,7-BIS(METHOXYMETHYL)NAPHTHO(2,3-D)-1,3-DIOXOLE
• 5-(3,4-Dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxole
• NAPHTHO(2,3-D)-1,3-DIOXOLE, 5-(3,4-DIMETHOXYPHENYL)-5,6,7,8-TETRAHYDRO-4-METHOXY-6,7-BIS(METHOXYMETHYL)-, (5.ALPHA.,6.BETA.,7.ALPHA.)-(+)-
• Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5alpha,6beta,7alpha)-
• NAPHTHO(2,3-D)-1,3-DIOXOLE, 5-(3,4-DIMETHOXYPHENYL)-5,6,7,8-TETRAHYDRO-4-METHOXY-6,7-BIS(METHOXYMETHYL)-, (5R,6S,7S)-
• Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5R,6S,7S)-rel-

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	98.01%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.49%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.22%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.36%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.49%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.10%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.05%	82.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.75%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.68%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL261	P00915	Carbonic anhydrase I	85.86%	96.76%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.76%	94.03%
CHEMBL2535	P11166	Glucose transporter	85.58%	98.75%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	84.69%	92.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.39%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.18%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.75%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.60%	96.00%
CHEMBL3438	Q05513	Protein kinase C zeta	82.01%	88.48%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.91%	97.50%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.56%	96.86%
CHEMBL4208	P20618	Proteasome component C5	80.46%	90.00%

Plants that contains it

• Phyllanthus niruri
• Phyllanthus urinaria

Cross-Links

• PubChem: 182644
• LOTUS: LTS0157121
• wikiData: Q82947024