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Phyltetralin

Table of Contents

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 edb172e1-c566-47e3-9413-b02be09018b2
Taxonomy Lignans, neolignans and related compounds > Aryltetralin lignans
IUPAC Name (1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
SMILES (Canonical) COCC1CC2=CC(=C(C=C2C(C1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
SMILES (Isomeric) COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
InChI InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19-,24-/m1/s1
InChI Key CZZKSEXMNQGXJU-ROMRWMGNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O6
Molecular Weight 416.50 g/mol
Exact Mass 416.21988874 g/mol
Topological Polar Surface Area (TPSA) 55.40 Ų
XlogP 3.80

Synonyms

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123048-17-9
(+)-Phyltetralin
DN67OWS5VP
UNII-DN67OWS5VP
(1R,2S,3S)-1-(3,4-Dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)naphthalene
(1R,2S,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R,2S,3S)-
Naphthalene, 1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-2,3-bis(methoxymethyl)-, (1R-(1alpha,2beta,3alpha))-
DTXSID401317953
AKOS040762183
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Phyltetralin

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 98.60% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.80% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.79% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.61% 89.62%
CHEMBL2581 P07339 Cathepsin D 89.84% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.83% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.20% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.66% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.33% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.86% 98.75%
CHEMBL3438 Q05513 Protein kinase C zeta 83.94% 88.48%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.57% 99.17%
CHEMBL4208 P20618 Proteasome component C5 82.67% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.46% 95.89%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.74% 94.03%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.75% 92.38%

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.
Phyllanthus urinaria
Phyllanthus virgatus

Cross-Links

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PubChem 11223782
LOTUS LTS0097156
wikiData Q104973332