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Laurebiphenyl

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 610c3082-82c6-47c2-bdb8-0f7bf6f31d6d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-[5-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-hydroxy-2-methylphenyl]-5-methylphenol
SMILES (Canonical) CC1=CC(=C(C=C1C2=CC(=C(C=C2C)O)C3(CCC4C3(C4)C)C)C5(CCC6C5(C6)C)C)O
SMILES (Isomeric) CC1=CC(=C(C=C1C2=CC(=C(C=C2C)O)[C@@]3(CC[C@H]4[C@@]3(C4)C)C)[C@@]5(CC[C@H]6[C@@]5(C6)C)C)O
InChI InChI=1S/C30H38O2/c1-17-11-25(31)23(27(3)9-7-19-15-29(19,27)5)13-21(17)22-14-24(26(32)12-18(22)2)28(4)10-8-20-16-30(20,28)6/h11-14,19-20,31-32H,7-10,15-16H2,1-6H3/t19-,20-,27+,28+,29+,30+/m1/s1
InChI Key XNIZFYLMUVNEOT-MUVIMXQCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O2
Molecular Weight 430.60 g/mol
Exact Mass 430.287180451 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.90

Synonyms

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CHEBI:66554
5,5'-bis[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-2,2'-dimethylbiphenyl-4,4'-diol
2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-[5-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-hydroxy-2-methylphenyl]-5-methylphenol
2-((1S,2R,5R)-1,2-dimethyl-2-bicyclo(3.1.0)hexanyl)-4-(5-((1S,2R,5R)-1,2-dimethyl-2-bicyclo(3.1.0)hexanyl)-4-hydroxy-2-methylphenyl)-5-methylphenol
5,5'-bis((1S,2R,5R)-1,2-dimethylbicyclo(3.1.0)hex-2-yl)-2,2'-dimethylbiphenyl-4,4'-diol
RefChem:152484
97649-04-2
CHEMBL463338
Q27135164

2D Structure

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2D Structure of Laurebiphenyl

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.04% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 91.45% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.08% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.95% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.53% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.05% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.24% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.13% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 86.01% 94.75%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 86.01% 95.70%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.45% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.08% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.13% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.56% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.59% 99.15%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.81% 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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There are no matching plants.

Cross-Links

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PubChem 11532074
LOTUS LTS0082468
wikiData Q27135164