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10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol

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 a81813b3-d892-4f0a-b622-fb5fb56a80c4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name 10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H47NO2/c1-18(24-8-6-5-7-15-29(24)4)23-17-25(31)26-21-10-9-19-16-20(30)11-13-27(19,2)22(21)12-14-28(23,26)3/h9,18,20-26,30-31H,5-8,10-17H2,1-4H3
InChI Key CSTXPWMNQXGCDD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H47NO2
Molecular Weight 429.70 g/mol
Exact Mass 429.360679742 g/mol
Topological Polar Surface Area (TPSA) 43.70 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.5347 53.47%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4382 43.82%
OATP2B1 inhibitior - 0.5808 58.08%
OATP1B1 inhibitior + 0.9212 92.12%
OATP1B3 inhibitior + 0.9549 95.49%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7322 73.22%
P-glycoprotein inhibitior - 0.6596 65.96%
P-glycoprotein substrate + 0.7770 77.70%
CYP3A4 substrate + 0.7357 73.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5873 58.73%
CYP3A4 inhibition - 0.7071 70.71%
CYP2C9 inhibition - 0.8157 81.57%
CYP2C19 inhibition - 0.8732 87.32%
CYP2D6 inhibition + 0.5000 50.00%
CYP1A2 inhibition - 0.8381 83.81%
CYP2C8 inhibition - 0.6129 61.29%
CYP inhibitory promiscuity - 0.9452 94.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5097 50.97%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9820 98.20%
Skin irritation - 0.7075 70.75%
Skin corrosion - 0.8786 87.86%
Ames mutagenesis - 0.8544 85.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4054 40.54%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5842 58.42%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9200 92.00%
Acute Oral Toxicity (c) III 0.4775 47.75%
Estrogen receptor binding + 0.7540 75.40%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.5530 55.30%
Glucocorticoid receptor binding + 0.7243 72.43%
Aromatase binding + 0.5718 57.18%
PPAR gamma - 0.5597 55.97%
Honey bee toxicity - 0.7224 72.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7369 73.69%

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 99.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.81% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.28% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 94.00% 98.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.97% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.39% 93.56%
CHEMBL238 Q01959 Dopamine transporter 92.34% 95.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.70% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.55% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.17% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.14% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.21% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.73% 94.78%
CHEMBL3012 Q13946 Phosphodiesterase 7A 86.51% 99.29%
CHEMBL226 P30542 Adenosine A1 receptor 86.44% 95.93%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.07% 95.34%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.51% 98.33%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.11% 98.46%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.94% 95.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.37% 96.03%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.73% 90.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.69% 99.18%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.58% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.47% 91.03%
CHEMBL1914 P06276 Butyrylcholinesterase 82.41% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.20% 96.77%
CHEMBL4072 P07858 Cathepsin B 81.84% 93.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.43% 97.50%
CHEMBL5028 O14672 ADAM10 81.22% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.64% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.44% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.29% 95.50%
CHEMBL1871 P10275 Androgen Receptor 80.11% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.07% 100.00%

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.
Fritillaria bucharica
Fritillaria walujewii

Cross-Links

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PubChem 162937186
LOTUS LTS0057126
wikiData Q104395126