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17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol

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 cc5ec9b5-7dac-49ed-9533-c6b95ed64100
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H44N2O/c1-15(26(5)6)17-9-10-18-16-7-8-20-22(27)21(25-4)12-14-24(20,3)19(16)11-13-23(17,18)2/h15-22,25,27H,7-14H2,1-6H3
InChI Key FLAMWHBGWKTYPW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H44N2O
Molecular Weight 376.60 g/mol
Exact Mass 376.345364031 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9666 96.66%
Caco-2 - 0.6136 61.36%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5952 59.52%
OATP2B1 inhibitior - 0.7227 72.27%
OATP1B1 inhibitior + 0.9004 90.04%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5669 56.69%
P-glycoprotein inhibitior - 0.7455 74.55%
P-glycoprotein substrate - 0.6704 67.04%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6129 61.29%
CYP3A4 inhibition - 0.8029 80.29%
CYP2C9 inhibition - 0.7767 77.67%
CYP2C19 inhibition - 0.8310 83.10%
CYP2D6 inhibition - 0.8194 81.94%
CYP1A2 inhibition - 0.8518 85.18%
CYP2C8 inhibition - 0.8834 88.34%
CYP inhibitory promiscuity - 0.7721 77.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6086 60.86%
Eye corrosion - 0.9677 96.77%
Eye irritation - 0.9704 97.04%
Skin irritation - 0.6849 68.49%
Skin corrosion - 0.7498 74.98%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4720 47.20%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5435 54.35%
skin sensitisation - 0.8041 80.41%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7547 75.47%
Acute Oral Toxicity (c) III 0.5946 59.46%
Estrogen receptor binding + 0.8573 85.73%
Androgen receptor binding + 0.6825 68.25%
Thyroid receptor binding + 0.7207 72.07%
Glucocorticoid receptor binding + 0.7571 75.71%
Aromatase binding + 0.7179 71.79%
PPAR gamma + 0.5692 56.92%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8971 89.71%

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
CHEMBL204 P00734 Thrombin 97.97% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.81% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 94.33% 98.10%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.71% 91.03%
CHEMBL221 P23219 Cyclooxygenase-1 93.40% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.23% 96.38%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 90.57% 95.42%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.10% 97.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.95% 92.88%
CHEMBL2996 Q05655 Protein kinase C delta 88.77% 97.79%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.64% 95.36%
CHEMBL1871 P10275 Androgen Receptor 88.29% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.22% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.93% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.93% 95.58%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.85% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.75% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.06% 93.03%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 86.05% 81.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.16% 90.71%
CHEMBL2581 P07339 Cathepsin D 85.10% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.85% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.43% 85.11%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.93% 91.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.44% 91.11%
CHEMBL2801 Q13557 CaM kinase II delta 82.03% 84.49%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.89% 98.46%
CHEMBL238 Q01959 Dopamine transporter 81.29% 95.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.04% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.04% 97.86%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.00% 88.81%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.83% 80.96%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.67% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.38% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.37% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 5320368
NPASS NPC312490