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(3S,10S,13S)-17-(1-aminoethyl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 88abc218-15f7-488a-a411-2a4df814e2b1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
IUPAC Name (3S,10S,13S)-17-(1-aminoethyl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H42N2/c1-15(24)19-8-9-20-18-7-6-16-14-17(25(4)5)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15?,16?,17-,18?,19?,20?,21?,22-,23+/m0/s1
InChI Key VNIVBQUTGDGBOE-MDFHISQGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H42N2
Molecular Weight 346.60 g/mol
Exact Mass 346.334799348 g/mol
Topological Polar Surface Area (TPSA) 29.30 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,10S,13S)-17-(1-aminoethyl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 + 0.9841 98.41%
Caco-2 - 0.5148 51.48%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.8508 85.08%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8876 88.76%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.5526 55.26%
P-glycoprotein inhibitior - 0.7082 70.82%
P-glycoprotein substrate - 0.5652 56.52%
CYP3A4 substrate + 0.6797 67.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5772 57.72%
CYP3A4 inhibition - 0.6304 63.04%
CYP2C9 inhibition - 0.8749 87.49%
CYP2C19 inhibition - 0.8883 88.83%
CYP2D6 inhibition - 0.8925 89.25%
CYP1A2 inhibition - 0.8609 86.09%
CYP2C8 inhibition - 0.8650 86.50%
CYP inhibitory promiscuity - 0.7719 77.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5921 59.21%
Eye corrosion - 0.9459 94.59%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.6537 65.37%
Skin corrosion + 0.5710 57.10%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6261 62.61%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.6587 65.87%
skin sensitisation - 0.7655 76.55%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9186 91.86%
Acute Oral Toxicity (c) III 0.6424 64.24%
Estrogen receptor binding + 0.8792 87.92%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding + 0.6055 60.55%
Glucocorticoid receptor binding + 0.7851 78.51%
Aromatase binding + 0.5938 59.38%
PPAR gamma - 0.5361 53.61%
Honey bee toxicity - 0.6138 61.38%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9789 97.89%

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 97.86% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL233 P35372 Mu opioid receptor 95.36% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.76% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.24% 95.69%
CHEMBL237 P41145 Kappa opioid receptor 93.19% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.00% 97.25%
CHEMBL236 P41143 Delta opioid receptor 92.97% 99.35%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.78% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.38% 95.58%
CHEMBL1871 P10275 Androgen Receptor 90.73% 96.43%
CHEMBL4581 P52732 Kinesin-like protein 1 90.61% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 90.17% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.74% 100.00%
CHEMBL3837 P07711 Cathepsin L 88.62% 96.61%
CHEMBL238 Q01959 Dopamine transporter 88.29% 95.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.62% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 87.42% 90.17%
CHEMBL2801 Q13557 CaM kinase II delta 86.36% 84.49%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.19% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.81% 95.93%
CHEMBL261 P00915 Carbonic anhydrase I 85.73% 96.76%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.43% 82.69%
CHEMBL274 P51681 C-C chemokine receptor type 5 85.28% 98.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.08% 91.03%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.01% 85.31%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.75% 99.18%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.73% 96.77%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 83.43% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.40% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.68% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.24% 99.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.01% 95.34%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.63% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.42% 90.71%
CHEMBL3921 Q9Y251 Heparanase 80.09% 94.00%

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 5317107
NPASS NPC92364