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Sirosterol

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 1fb4e549-b0f5-4189-a19f-19678b554078
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (4S,10R,11R,15R,18S,20R)-10-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-18,23,25-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.02,22.04,20.06,14.07,11.015,20.026,30.031,35]pentatriaconta-1,5,22,24(35),25,30,32-heptaen-34-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H60O7/c1-22(2)23(3)11-12-24(4)29-13-14-30-28-20-33-47(21-27(48)15-18-46(47,10)31(28)16-17-45(29,30)9)54-43-40(51)37-36-34(25(5)19-32(49)35(36)42(43)53-33)41-38(39(37)50)44(7,8)26(6)52-41/h11-12,19-20,22-24,26-27,29-31,33,48,50-51H,13-18,21H2,1-10H3/b12-11+/t23-,24+,26?,27-,29+,30?,31?,33-,45+,46+,47-/m0/s1
InChI Key OXSPVHLXBBNWQF-XJJWCECESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H60O7
Molecular Weight 737.00 g/mol
Exact Mass 736.43390425 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 10.21
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sirosterol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 - 0.8323 83.23%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7531 75.31%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.7329 73.29%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.7975 79.75%
P-glycoprotein substrate + 0.6938 69.38%
CYP3A4 substrate + 0.7461 74.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8265 82.65%
CYP3A4 inhibition - 0.6172 61.72%
CYP2C9 inhibition - 0.7675 76.75%
CYP2C19 inhibition - 0.8363 83.63%
CYP2D6 inhibition - 0.8797 87.97%
CYP1A2 inhibition + 0.5369 53.69%
CYP2C8 inhibition + 0.7199 71.99%
CYP inhibitory promiscuity - 0.7585 75.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4954 49.54%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.6408 64.08%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7320 73.20%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5006 50.06%
skin sensitisation - 0.7900 79.00%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7561 75.61%
Acute Oral Toxicity (c) I 0.3270 32.70%
Estrogen receptor binding + 0.8639 86.39%
Androgen receptor binding + 0.7425 74.25%
Thyroid receptor binding + 0.5516 55.16%
Glucocorticoid receptor binding + 0.8419 84.19%
Aromatase binding + 0.7864 78.64%
PPAR gamma + 0.7884 78.84%
Honey bee toxicity - 0.6641 66.41%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9952 99.52%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.78% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.16% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.40% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.14% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.24% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.43% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.43% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.71% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.17% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.07% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.58% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.31% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.36% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.35% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.96% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.72% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.61% 91.07%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.28% 85.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.32% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.62% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.62% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.55% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.43% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 83.27% 95.92%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.15% 85.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.06% 94.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.62% 94.66%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.61% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.45% 80.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.38% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.88% 97.33%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.30% 96.12%

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.
There are no matching plants.

Cross-Links

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PubChem 139584711
LOTUS LTS0183934
wikiData Q105202915