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17-[1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

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 4f0232c0-52f5-4f14-a2c0-050385bf5caa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name 17-[1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical) CC(C1CC=C2C1(CCC3C2CCC4C3(CCC(C4)NC)C)C)N(C)C
SMILES (Isomeric) CC(C1CC=C2C1(CCC3C2CCC4C3(CCC(C4)NC)C)C)N(C)C
InChI InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h10,16-20,22,25H,7-9,11-15H2,1-6H3
InChI Key MYTBMURTERFGRG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H42N2
Molecular Weight 358.60 g/mol
Exact Mass 358.334799348 g/mol
Topological Polar Surface Area (TPSA) 15.30 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 2
H-Bond Donor 1
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]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9888 98.88%
Caco-2 + 0.6295 62.95%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.6809 68.09%
OATP2B1 inhibitior - 0.8629 86.29%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.5563 55.63%
P-glycoprotein inhibitior - 0.6367 63.67%
P-glycoprotein substrate + 0.5272 52.72%
CYP3A4 substrate + 0.6731 67.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5783 57.83%
CYP3A4 inhibition - 0.7675 76.75%
CYP2C9 inhibition - 0.7435 74.35%
CYP2C19 inhibition - 0.7929 79.29%
CYP2D6 inhibition - 0.8437 84.37%
CYP1A2 inhibition - 0.8007 80.07%
CYP2C8 inhibition - 0.7071 70.71%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6070 60.70%
Eye corrosion - 0.9741 97.41%
Eye irritation - 0.9922 99.22%
Skin irritation - 0.6854 68.54%
Skin corrosion - 0.6675 66.75%
Ames mutagenesis - 0.6744 67.44%
Human Ether-a-go-go-Related Gene inhibition + 0.6584 65.84%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.6133 61.33%
skin sensitisation - 0.7330 73.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6591 65.91%
Acute Oral Toxicity (c) III 0.5707 57.07%
Estrogen receptor binding + 0.8657 86.57%
Androgen receptor binding + 0.6985 69.85%
Thyroid receptor binding + 0.6460 64.60%
Glucocorticoid receptor binding + 0.7260 72.60%
Aromatase binding + 0.6295 62.95%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7515 75.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9949 99.49%

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 96.75% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.24% 96.77%
CHEMBL1914 P06276 Butyrylcholinesterase 90.96% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.57% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.28% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.88% 91.11%
CHEMBL204 P00734 Thrombin 89.85% 96.01%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 89.61% 91.65%
CHEMBL2996 Q05655 Protein kinase C delta 89.34% 97.79%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.47% 80.96%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 86.45% 88.81%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.18% 85.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.01% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.69% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.40% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.19% 90.71%
CHEMBL1871 P10275 Androgen Receptor 84.08% 96.43%
CHEMBL2801 Q13557 CaM kinase II delta 83.94% 84.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.82% 100.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.11% 91.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.63% 97.14%
CHEMBL5500 Q92831 Histone acetyltransferase PCAF 81.81% 91.96%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.76% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.62% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 81.53% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.17% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.01% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.90% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.81% 90.00%
CHEMBL2581 P07339 Cathepsin D 80.61% 98.95%
CHEMBL268 P43235 Cathepsin K 80.22% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 80.07% 90.17%

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.
Sarcococca hookeriana

Cross-Links

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PubChem 85101984
LOTUS LTS0154895
wikiData Q104888866