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Numersterol B

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 6a62a85a-cc22-4124-b9c8-4c5e97e91819
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (1R,3S,5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7-methyl-6-methylideneoctan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-12-15-29(32)17-21(30)16-26(31)28(29,6)25(22)13-14-27(23,24)5/h18,20-26,30-32H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,23-,24+,25+,26-,27-,28+,29-/m1/s1
InChI Key LATZJDGEDRBGDY-RQHYHMENSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O3
Molecular Weight 446.70 g/mol
Exact Mass 446.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.11
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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124596-65-2
27-Norcholest-25-ene-1,3,5-triol, 25-(1-methylethyl)-, (1beta,3beta,5alpha)-

2D Structure

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2D Structure of Numersterol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 - 0.6444 64.44%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.5400 54.00%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8954 89.54%
OATP1B3 inhibitior + 0.8460 84.60%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6069 60.69%
P-glycoprotein inhibitior - 0.5703 57.03%
P-glycoprotein substrate + 0.6142 61.42%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.8130 81.30%
CYP2C9 inhibition - 0.8354 83.54%
CYP2C19 inhibition - 0.7796 77.96%
CYP2D6 inhibition - 0.9495 94.95%
CYP1A2 inhibition - 0.9033 90.33%
CYP2C8 inhibition - 0.7260 72.60%
CYP inhibitory promiscuity - 0.6175 61.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6277 62.77%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9282 92.82%
Skin irritation + 0.5235 52.35%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3887 38.87%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6155 61.55%
skin sensitisation - 0.6213 62.13%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.9009 90.09%
Acute Oral Toxicity (c) I 0.8580 85.80%
Estrogen receptor binding + 0.6143 61.43%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding + 0.6201 62.01%
Glucocorticoid receptor binding + 0.7773 77.73%
Aromatase binding + 0.6861 68.61%
PPAR gamma - 0.5074 50.74%
Honey bee toxicity - 0.7110 71.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
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 98.52% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.85% 95.93%
CHEMBL3837 P07711 Cathepsin L 93.78% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.25% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.72% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.22% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.15% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 90.76% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.67% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.91% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.41% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 89.04% 97.64%
CHEMBL1871 P10275 Androgen Receptor 88.59% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.50% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 88.19% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.88% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.85% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.95% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.77% 94.78%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.30% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.02% 93.00%
CHEMBL202 P00374 Dihydrofolate reductase 83.93% 89.92%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.02% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.50% 98.05%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.36% 96.33%
CHEMBL242 Q92731 Estrogen receptor beta 81.32% 98.35%
CHEMBL4302 P08183 P-glycoprotein 1 81.01% 92.98%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.59% 95.00%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.18% 92.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.13% 98.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.09% 85.94%

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 180272
LOTUS LTS0138352
wikiData Q105148955