PlantaeDB Logo
Login Sign-up

(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol

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

Top
Internal ID 5ad9ccc1-e859-44e3-a76a-457859f84a54
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1S,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2=C3C(CCC12C)C4(CCC(CC45C(C3OC)O5)O)C
SMILES (Isomeric) C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@]45[C@H]([C@H]3OC)O5)O)C
InChI InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31-7/h8-9,17-21,23,25-26,30H,10-16H2,1-7H3/b9-8+/t18-,19+,20-,21+,23-,25-,26-,27+,28+,29-/m0/s1
InChI Key BJTPDQYXZBBHFO-MCNHYONISA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H46O3
Molecular Weight 442.70 g/mol
Exact Mass 442.34469533 g/mol
Topological Polar Surface Area (TPSA) 42.00 Ų
XlogP 5.70

Synonyms

Top
7??-Methoxy-5??,6??-epoxyergosta-8(14),22-dien-3??-ol
1207441-49-3

2D Structure

Top
2D Structure of (1S,2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-5-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.19% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.70% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.69% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.62% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.92% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.37% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.71% 82.69%
CHEMBL2581 P07339 Cathepsin D 87.98% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.90% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.84% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.07% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.90% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.22% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.31% 99.18%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.22% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.94% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.50% 95.00%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.40% 93.89%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 44633083
LOTUS LTS0235453
wikiData Q104937347