PlantaeDB Logo
Login Sign-up

N-[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide

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

Top
Internal ID 129e4dfc-8946-4583-ba24-c7df7890f010
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name N-[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
SMILES (Canonical) CC(C1CCC2C1(CCC3C2CC=C4C3(CC(C(C4)NC(=O)C=C(C)C)O)C)C)N(C)C
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2CC=C4C3(CC(C(C4)NC(=O)C=C(C)C)O)C)C)N(C)C
InChI InChI=1S/C28H46N2O2/c1-17(2)14-26(32)29-24-15-19-8-9-20-22-11-10-21(18(3)30(6)7)27(22,4)13-12-23(20)28(19,5)16-25(24)31/h8,14,18,20-25,31H,9-13,15-16H2,1-7H3,(H,29,32)
InChI Key DYWKDRVBLDKWSU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H46N2O2
Molecular Weight 442.70 g/mol
Exact Mass 442.35592871 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.94
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.6679 66.79%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6446 64.46%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.9116 91.16%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.8726 87.26%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7980 79.80%
P-glycoprotein inhibitior - 0.4576 45.76%
P-glycoprotein substrate + 0.7225 72.25%
CYP3A4 substrate + 0.7534 75.34%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7916 79.16%
CYP3A4 inhibition - 0.6031 60.31%
CYP2C9 inhibition - 0.6904 69.04%
CYP2C19 inhibition - 0.7404 74.04%
CYP2D6 inhibition - 0.8143 81.43%
CYP1A2 inhibition - 0.8236 82.36%
CYP2C8 inhibition - 0.6211 62.11%
CYP inhibitory promiscuity - 0.7965 79.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9803 98.03%
Skin irritation - 0.7245 72.45%
Skin corrosion - 0.8831 88.31%
Ames mutagenesis - 0.6981 69.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7451 74.51%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6211 62.11%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6389 63.89%
Acute Oral Toxicity (c) III 0.5053 50.53%
Estrogen receptor binding + 0.8507 85.07%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.7113 71.13%
Aromatase binding + 0.7245 72.45%
PPAR gamma + 0.6150 61.50%
Honey bee toxicity - 0.7151 71.51%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9266 92.66%

Targets

Top

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 98.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.63% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.18% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.87% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.83% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.80% 85.30%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.86% 94.45%
CHEMBL204 P00734 Thrombin 88.32% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.44% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.63% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.53% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.27% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.04% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.08% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.02% 91.03%
CHEMBL5028 O14672 ADAM10 82.40% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.39% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.23% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 81.09% 98.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.26% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.09% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 95.89%

Plants that contains it

Top
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 saligna

Cross-Links

Top
PubChem 85181840
LOTUS LTS0269392
wikiData Q104888622