PlantaeDB Logo
Login Sign-up

[17-[4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

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 83dd571f-0a18-4d73-8f0c-64ac336f972e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-[4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52N2O2/c1-21(8-9-24-16-19-35(7)20-22(24)2)26-12-13-27-25-10-11-29-31(37-23(3)36)30(34-6)15-18-33(29,5)28(25)14-17-32(26,27)4/h8-10,21,26-31,34H,11-20H2,1-7H3
InChI Key ZMXFMMGMCXCUSR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H52N2O2
Molecular Weight 508.80 g/mol
Exact Mass 508.40287891 g/mol
Topological Polar Surface Area (TPSA) 41.60 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.54
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [17-[4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9494 94.94%
Caco-2 - 0.6133 61.33%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4781 47.81%
OATP2B1 inhibitior - 0.7208 72.08%
OATP1B1 inhibitior + 0.8489 84.89%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.8106 81.06%
P-glycoprotein substrate + 0.5854 58.54%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7552 75.52%
CYP3A4 inhibition - 0.8356 83.56%
CYP2C9 inhibition - 0.7979 79.79%
CYP2C19 inhibition - 0.8821 88.21%
CYP2D6 inhibition - 0.6033 60.33%
CYP1A2 inhibition - 0.8140 81.40%
CYP2C8 inhibition + 0.4847 48.47%
CYP inhibitory promiscuity - 0.8364 83.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5386 53.86%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9656 96.56%
Skin irritation - 0.7061 70.61%
Skin corrosion - 0.8913 89.13%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7910 79.10%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.6526 65.26%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6537 65.37%
Acute Oral Toxicity (c) III 0.4982 49.82%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.5613 56.13%
Thyroid receptor binding + 0.5619 56.19%
Glucocorticoid receptor binding + 0.7242 72.42%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.6866 68.66%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8990 89.90%

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 97.73% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.75% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.36% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.53% 91.03%
CHEMBL2581 P07339 Cathepsin D 93.25% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.96% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.85% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.82% 82.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.74% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.28% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.45% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.49% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.46% 95.56%
CHEMBL5028 O14672 ADAM10 89.35% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.18% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 88.92% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.52% 93.03%
CHEMBL4040 P28482 MAP kinase ERK2 87.82% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.99% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.90% 94.33%
CHEMBL4072 P07858 Cathepsin B 86.51% 93.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.28% 95.71%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 85.97% 81.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.33% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.84% 91.65%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.36% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.60% 92.86%
CHEMBL1871 P10275 Androgen Receptor 82.81% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.75% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.63% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 82.10% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.53% 93.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 73407985
LOTUS LTS0098488
wikiData Q104202586