PlantaeDB Logo
Login Sign-up

(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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 368d2a6f-9340-4004-9b51-750fd6abcfbc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C
SMILES (Isomeric) C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
InChI InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,17-25,29H,9-16H2,1-6H3/b8-7+/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28-/m0/s1
InChI Key NJWNOPZHMZOOOQ-KOZOFSAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H46O2
Molecular Weight 414.70 g/mol
Exact Mass 414.349780706 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 7.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.86% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.97% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.07% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.74% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.75% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.45% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.87% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.60% 85.31%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.11% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.39% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.59% 93.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.64% 95.58%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.04% 96.21%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.34% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.27% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.14% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.81% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.75% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 82.72% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.42% 91.07%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.21% 97.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.13% 95.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.99% 99.18%
CHEMBL2581 P07339 Cathepsin D 80.17% 98.95%

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 10549741
LOTUS LTS0074068
wikiData Q77381122