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Stigmasterol 3-stearate

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

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Internal ID 49322510-1f98-4d27-8c84-31ed5acb0648
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)C=CC(CC)C(C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C
InChI InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChI Key OCCJRXYEZCKHHI-DZTXZVRESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H82O2
Molecular Weight 679.20 g/mol
Exact Mass 678.63148185 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 17.50
Atomic LogP (AlogP) 14.61
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 22

Synonyms

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UNII-8206201S8J
18:0 Stigmasteryl ester
8206201S8J
23838-16-6
Stigmast-5,22E-dien-3beta-yl octadecanoate
Stigmasteryl stearate
STIGMASTEROL, STEARATE
SCHEMBL15715897
LMST01020053
STIGMASTA-5,22-DIEN-3.BETA.-OL, STEARATE
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Stigmasterol 3-stearate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8112 81.12%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5662 56.62%
OATP2B1 inhibitior - 0.5653 56.53%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9743 97.43%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.6276 62.76%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition + 0.7387 73.87%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.6269 62.69%
CYP inhibitory promiscuity - 0.5066 50.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4961 49.61%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8947 89.47%
Skin irritation - 0.5214 52.14%
Skin corrosion - 0.9823 98.23%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4034 40.34%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5590 55.90%
skin sensitisation + 0.5849 58.49%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8288 82.88%
Acute Oral Toxicity (c) III 0.8186 81.86%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding - 0.6126 61.26%
Glucocorticoid receptor binding + 0.5661 56.61%
Aromatase binding - 0.5230 52.30%
PPAR gamma + 0.5968 59.68%
Honey bee toxicity - 0.8192 81.92%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.8138 81.38%
Fish aquatic toxicity + 1.0000 100.00%

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 99.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.52% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 95.07% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.71% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.66% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.09% 93.56%
CHEMBL240 Q12809 HERG 92.92% 89.76%
CHEMBL5255 O00206 Toll-like receptor 4 92.37% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.04% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.74% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.66% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.57% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.57% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.95% 97.09%
CHEMBL236 P41143 Delta opioid receptor 87.87% 99.35%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.62% 85.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.18% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.84% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.48% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.18% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.70% 95.56%
CHEMBL5028 O14672 ADAM10 82.67% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.48% 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.
Drypetes gossweileri

Cross-Links

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PubChem 13828746
LOTUS LTS0110197
wikiData Q27269283