Spirost-5-en-2,3-diol

Details

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Internal ID 516a9624-469f-442a-bf4c-e57e43b5448c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-diol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)O)O)C)C)C)OC1
InChI InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3
InChI Key ORXKASWXOVPKDV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O4
Molecular Weight 430.60 g/mol
Exact Mass 430.30830982 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 4.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Spirost-5-en-2,3-diol

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 97.56% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.26% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 94.06% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.51% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.33% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.31% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 89.86% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 89.86% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.12% 97.25%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.53% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.43% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.67% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.22% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.22% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.49% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.12% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.07% 82.69%

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.
Agave lechuguilla
Allium rotundum
Allium stipitatum
Yucca elata

Cross-Links

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PubChem 3777347
LOTUS LTS0072635
wikiData Q105198548