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(20s)-5-Stigmastene-3beta,7alpha,16beta,20-tetrol

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 c012d90e-7c3c-4d13-944f-86b1ed1d3d03
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,7S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,5R)-5-ethyl-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
SMILES (Canonical) CCC(CCC(C)(C1C(CC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)O)O)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@](C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)C(C)C
InChI InChI=1S/C29H50O4/c1-7-18(17(2)3)8-13-29(6,33)26-24(32)16-22-25-21(10-12-28(22,26)5)27(4)11-9-20(30)14-19(27)15-23(25)31/h15,17-18,20-26,30-33H,7-14,16H2,1-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+/m1/s1
InChI Key QQIRXWCVWAZWTD-WSLQZDJSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H50O4
Molecular Weight 462.70 g/mol
Exact Mass 462.37091007 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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CHEMBL1641926
(20s)-5-stigmastene-3beta,7alpha,16beta,20-tetrol
Q27138857

2D Structure

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2D Structure of (20s)-5-Stigmastene-3beta,7alpha,16beta,20-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 - 0.6460 64.60%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4579 45.79%
OATP2B1 inhibitior - 0.5812 58.12%
OATP1B1 inhibitior + 0.8184 81.84%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6800 68.00%
P-glycoprotein inhibitior - 0.6072 60.72%
P-glycoprotein substrate + 0.6880 68.80%
CYP3A4 substrate + 0.7069 70.69%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.7337 73.37%
CYP2C9 inhibition - 0.8774 87.74%
CYP2C19 inhibition - 0.8505 85.05%
CYP2D6 inhibition - 0.9313 93.13%
CYP1A2 inhibition - 0.9169 91.69%
CYP2C8 inhibition + 0.4574 45.74%
CYP inhibitory promiscuity - 0.5376 53.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6527 65.27%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9523 95.23%
Skin irritation + 0.5707 57.07%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.7060 70.60%
Human Ether-a-go-go-Related Gene inhibition + 0.7053 70.53%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6116 61.16%
skin sensitisation - 0.7226 72.26%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8657 86.57%
Acute Oral Toxicity (c) I 0.6642 66.42%
Estrogen receptor binding + 0.8141 81.41%
Androgen receptor binding + 0.7219 72.19%
Thyroid receptor binding + 0.5867 58.67%
Glucocorticoid receptor binding + 0.6690 66.90%
Aromatase binding + 0.5846 58.46%
PPAR gamma + 0.5237 52.37%
Honey bee toxicity - 0.7032 70.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9931 99.31%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.81% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.54% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.34% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.46% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 91.45% 98.10%
CHEMBL206 P03372 Estrogen receptor alpha 90.45% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.97% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.46% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 89.25% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.67% 93.56%
CHEMBL1977 P11473 Vitamin D receptor 86.86% 99.43%
CHEMBL236 P41143 Delta opioid receptor 85.91% 99.35%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.40% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.39% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.30% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.79% 89.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.58% 100.00%
CHEMBL238 Q01959 Dopamine transporter 84.50% 95.88%
CHEMBL299 P17252 Protein kinase C alpha 84.46% 98.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.59% 95.58%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.34% 92.86%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.13% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.33% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.26% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.82% 90.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.66% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.74% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.59% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.24% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.14% 96.38%

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.
Melia azedarach

Cross-Links

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PubChem 53316568
LOTUS LTS0172762
wikiData Q27138857