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Stenophylline 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 0ed454cc-2331-4428-910f-729f55064621
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
IUPAC Name (3S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC1CCC(NC1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
SMILES (Isomeric) C[C@@H]1CC[C@H](NC1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
InChI InChI=1S/C27H45NO2/c1-17-5-10-24(28-16-17)27(4,30)23-9-8-21-20-7-6-18-15-19(29)11-13-25(18,2)22(20)12-14-26(21,23)3/h6,17,19-24,28-30H,5,7-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChI Key IYNBEJALSUEFDB-JYKDIFSSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H45NO2
Molecular Weight 415.70 g/mol
Exact Mass 415.345029678 g/mol
Topological Polar Surface Area (TPSA) 52.50 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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91421-75-9
(3S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[(2S,5R)-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
DTXSID30919757
20-(5-Methylpiperidin-2-yl)pregn-5-ene-3,20-diol
16,28-Secosolanid-5-ene-3,20-diol, (3beta,21xi,22xi,25xi)-

2D Structure

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2D Structure of Stenophylline B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.5789 57.89%
Blood Brain Barrier + 0.6129 61.29%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4487 44.87%
OATP2B1 inhibitior - 0.5776 57.76%
OATP1B1 inhibitior + 0.9332 93.32%
OATP1B3 inhibitior + 0.9589 95.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7181 71.81%
P-glycoprotein inhibitior - 0.6393 63.93%
P-glycoprotein substrate + 0.6410 64.10%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate + 0.4456 44.56%
CYP3A4 inhibition - 0.9225 92.25%
CYP2C9 inhibition - 0.9042 90.42%
CYP2C19 inhibition - 0.9272 92.72%
CYP2D6 inhibition - 0.8545 85.45%
CYP1A2 inhibition - 0.9531 95.31%
CYP2C8 inhibition + 0.6107 61.07%
CYP inhibitory promiscuity - 0.9214 92.14%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5670 56.70%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9753 97.53%
Skin irritation - 0.6514 65.14%
Skin corrosion - 0.8751 87.51%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6765 67.65%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.7815 78.15%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7619 76.19%
Acute Oral Toxicity (c) III 0.6258 62.58%
Estrogen receptor binding + 0.8141 81.41%
Androgen receptor binding + 0.7836 78.36%
Thyroid receptor binding + 0.6604 66.04%
Glucocorticoid receptor binding + 0.8041 80.41%
Aromatase binding + 0.7045 70.45%
PPAR gamma + 0.5826 58.26%
Honey bee toxicity - 0.8218 82.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7553 75.53%
Fish aquatic toxicity - 0.4264 42.64%

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 96.13% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.58% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.79% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.54% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.27% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.09% 89.05%
CHEMBL3045 P05771 Protein kinase C beta 88.98% 97.63%
CHEMBL1871 P10275 Androgen Receptor 87.66% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.29% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.91% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.44% 91.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.65% 82.69%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 83.18% 92.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.79% 92.88%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.39% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.81% 95.93%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.66% 95.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.54% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.40% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 80.67% 97.05%
CHEMBL299 P17252 Protein kinase C alpha 80.09% 98.03%

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.
Veratrum taliense

Cross-Links

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PubChem 124636
LOTUS LTS0270396
wikiData Q82892333