PlantaeDB Logo
Login Sign-up

N-[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-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 acd9712c-fd78-42ae-999b-02e663dbe451
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name N-[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,11,15,18,20,22-25,31H,9-10,12-14,16H2,1-7H3,(H,29,32)
InChI Key SFKQLDFGZQMCLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H44N2O2
Molecular Weight 440.70 g/mol
Exact Mass 440.34027865 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.86
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-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 - 0.6407 64.07%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6768 67.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.8726 87.26%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.6344 63.44%
P-glycoprotein substrate + 0.5299 52.99%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.7916 79.16%
CYP3A4 inhibition - 0.6556 65.56%
CYP2C9 inhibition - 0.6331 63.31%
CYP2C19 inhibition - 0.6431 64.31%
CYP2D6 inhibition - 0.7855 78.55%
CYP1A2 inhibition - 0.7713 77.13%
CYP2C8 inhibition - 0.6587 65.87%
CYP inhibitory promiscuity - 0.7049 70.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5626 56.26%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9741 97.41%
Skin irritation - 0.7228 72.28%
Skin corrosion - 0.8910 89.10%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8047 80.47%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6425 64.25%
skin sensitisation - 0.8320 83.20%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7728 77.28%
Acute Oral Toxicity (c) III 0.5269 52.69%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7812 78.12%
Thyroid receptor binding + 0.7038 70.38%
Glucocorticoid receptor binding + 0.7766 77.66%
Aromatase binding + 0.6840 68.40%
PPAR gamma + 0.5582 55.82%
Honey bee toxicity - 0.7021 70.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9512 95.12%

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 98.51% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.65% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.07% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.39% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.86% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 89.93% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.66% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.21% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.63% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.46% 98.95%
CHEMBL1871 P10275 Androgen Receptor 86.71% 96.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.26% 91.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.22% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.68% 85.31%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.12% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.69% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.54% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.98% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.03% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.35% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.81% 91.24%
CHEMBL5028 O14672 ADAM10 80.39% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.32% 89.05%

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 85310445
LOTUS LTS0102118
wikiData Q104667692