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1-Oxaspiro(2.4)heptan-4-ol, 7-(4-hydroxy-1,4-dimethyl-2-cyclohexen-1-yl)-7-methyl-, (3S-(3alpha,4beta,7beta(1R*,4S*)))-

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 0be9de4d-0254-44df-92ce-05b73babefd4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol
SMILES (Canonical) CC1(CCC(C=C1)(C)O)C2(CCC(C23CO3)O)C
SMILES (Isomeric) C[C@@]1(CCC(C=C1)(C)O)C2(CC[C@H]([C@@]23CO3)O)C
InChI InChI=1S/C15H24O3/c1-12(6-8-13(2,17)9-7-12)14(3)5-4-11(16)15(14)10-18-15/h6,8,11,16-17H,4-5,7,9-10H2,1-3H3/t11-,12-,13?,14?,15+/m1/s1
InChI Key UNKZRHRAZRDEOM-RSFISVRASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 1.50

Synonyms

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1-Oxaspiro(2.4)heptan-4-ol, 7-(4-hydroxy-1,4-dimethyl-2-cyclohexen-1-yl)-7-methyl-, (3S-(3alpha,4beta,7beta(1R*,4S*)))-
40522-81-4
5DKB6A2U8X
UNII-5DKB6A2U8X
DTXSID10193538
(3S-(3alpha,4beta,7beta(1R*,4S*)))-7-(4-Hydroxy-1,4-dimethyl-2-cyclohexen-1-yl)-7-methyl-1-oxaspiro(2.4)heptan-4-ol
7-(4-Hydroxy-1,4-dimethyl-2-cyclohexen-1-yl)-7-methyl-1-oxaspiro(2.4)heptan-4-ol (3S-(3alpha,4beta,7beta(1R*,4S*)))-

2D Structure

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2D Structure of 1-Oxaspiro(2.4)heptan-4-ol, 7-(4-hydroxy-1,4-dimethyl-2-cyclohexen-1-yl)-7-methyl-, (3S-(3alpha,4beta,7beta(1R*,4S*)))-

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 92.91% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.82% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 85.81% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.66% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.64% 96.77%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.09% 98.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.90% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.69% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.47% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.05% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.96% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.57% 93.04%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.29% 98.75%

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 56842929
LOTUS LTS0054633
wikiData Q83066277