17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

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Internal ID 72f8f787-48b9-4cb2-bcbb-e98f3fd9dc41
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3
InChI Key QOXPZVASXWSKKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O
Molecular Weight 398.70 g/mol
Exact Mass 398.354866087 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 7.80

Synonyms

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FT-0674661

2D Structure

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2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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 95.59% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.32% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 94.31% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.95% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.80% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.55% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.44% 93.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.49% 94.23%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 84.23% 88.81%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.04% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.46% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 82.07% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.80% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%

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.
Alstroemeria aurea
Clerodendrum chinense
Conium maculatum
Cucumis sativus
Ligularia nanchuanica
Mikania micrantha
Rhizophora apiculata
Viburnum cylindricum

Cross-Links

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PubChem 314387
LOTUS LTS0103415
wikiData Q105225206