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Neorautenanol

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 8603ba27-edb3-421f-a0c1-2cdcbe2791c9
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name 7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-2(11),3,5,9,15,17(21),22-heptaen-3-ol
SMILES (Canonical) CC1(C=CC2=C(C3=C(C=C2O1)OCC4C3OC5=CC6=C(C=C45)OCO6)O)C
SMILES (Isomeric) CC1(C=CC2=C(C3=C(C=C2O1)OCC4C3OC5=CC6=C(C=C45)OCO6)O)C
InChI InChI=1S/C21H18O6/c1-21(2)4-3-10-14(27-21)7-17-18(19(10)22)20-12(8-23-17)11-5-15-16(25-9-24-15)6-13(11)26-20/h3-7,12,20,22H,8-9H2,1-2H3
InChI Key NMOUYFFKLRGDSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H18O6
Molecular Weight 366.40 g/mol
Exact Mass 366.11033829 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 3.40

Synonyms

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7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo(12.10.0.02,11.04,9.015,23.017,21)tetracosa-2(11),3,5,9,15,17(21),22-heptaen-3-ol
7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-2(11),3,5,9,15,17(21),22-heptaen-3-ol
RefChem:165377
76175-39-8
LMPK12070093

2D Structure

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2D Structure of Neorautenanol

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 99.44% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.31% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.75% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.44% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.32% 98.95%
CHEMBL2039 P27338 Monoamine oxidase B 89.33% 92.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.16% 96.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.87% 80.96%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.01% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.86% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.96% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.92% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.98% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.97% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.47% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.01% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.96% 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.
Maackia floribunda

Cross-Links

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PubChem 44257467
LOTUS LTS0057292
wikiData Q105181896