17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

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Internal ID 0cfd2270-9efd-4e17-941c-a119462c547b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
SMILES (Isomeric) CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
InChI InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3
InChI Key ZTJFINKUHDHOSM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O
Molecular Weight 410.70 g/mol
Exact Mass 410.354866087 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.44% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.98% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.59% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.30% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.53% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.28% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 92.35% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.76% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.76% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.73% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.86% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.19% 96.95%
CHEMBL202 P00374 Dihydrofolate reductase 82.90% 89.92%
CHEMBL1871 P10275 Androgen Receptor 82.50% 96.43%
CHEMBL242 Q92731 Estrogen receptor beta 81.86% 98.35%
CHEMBL1977 P11473 Vitamin D receptor 81.81% 99.43%

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.
Aegiphila obducta
Ajuga reptans
Clerodendrum chinense
Clerodendrum infortunatum
Clerodendrum mandarinorum
Clerodendrum splendens
Cucurbita maxima
Cucurbita pepo
Kalanchoe daigremontiana
Prunus zippeliana
Senna obtusifolia
Teucrium abutiloides

Cross-Links

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PubChem 73200193
LOTUS LTS0259374
wikiData Q105382976