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3-(Dimethylamino)-17-[4-[1-(2-hydroxyethyl)-2,2-dimethylpyrrolidin-3-ylidene]butan-2-yl]-10,13-dimethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one

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 db1f26fa-b01c-4e96-8752-89bfd641f66d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-(dimethylamino)-17-[4-[1-(2-hydroxyethyl)-2,2-dimethylpyrrolidin-3-ylidene]butan-2-yl]-10,13-dimethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54N2O2/c1-22(8-9-23-16-19-35(20-21-36)31(23,2)3)25-12-13-26-24-10-11-28-30(37)29(34(6)7)15-18-33(28,5)27(24)14-17-32(25,26)4/h9,22,25-26,28-29,36H,8,10-21H2,1-7H3
InChI Key DZUJWKDPWCEHOO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54N2O2
Molecular Weight 510.80 g/mol
Exact Mass 510.41852897 g/mol
Topological Polar Surface Area (TPSA) 43.80 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(Dimethylamino)-17-[4-[1-(2-hydroxyethyl)-2,2-dimethylpyrrolidin-3-ylidene]butan-2-yl]-10,13-dimethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9655 96.55%
Caco-2 - 0.5937 59.37%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5878 58.78%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8475 84.75%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9459 94.59%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9832 98.32%
P-glycoprotein inhibitior + 0.7116 71.16%
P-glycoprotein substrate + 0.5662 56.62%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3956 39.56%
CYP3A4 inhibition - 0.8917 89.17%
CYP2C9 inhibition - 0.8991 89.91%
CYP2C19 inhibition - 0.8840 88.40%
CYP2D6 inhibition - 0.6644 66.44%
CYP1A2 inhibition - 0.8958 89.58%
CYP2C8 inhibition - 0.8198 81.98%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4930 49.30%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9494 94.94%
Skin irritation - 0.7308 73.08%
Skin corrosion - 0.8379 83.79%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3670 36.70%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6479 64.79%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8062 80.62%
Acute Oral Toxicity (c) III 0.6519 65.19%
Estrogen receptor binding + 0.7805 78.05%
Androgen receptor binding + 0.7025 70.25%
Thyroid receptor binding + 0.5443 54.43%
Glucocorticoid receptor binding + 0.7324 73.24%
Aromatase binding + 0.6077 60.77%
PPAR gamma + 0.5301 53.01%
Honey bee toxicity - 0.7305 73.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.6715 67.15%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.21% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.46% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.93% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.84% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.32% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.24% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.30% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.07% 95.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.23% 100.00%
CHEMBL233 P35372 Mu opioid receptor 84.46% 97.93%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.02% 97.28%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.91% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.33% 90.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.93% 97.47%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.83% 96.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.83% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.79% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.76% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL3837 P07711 Cathepsin L 81.59% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.18% 97.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.17% 92.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.13% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 81.10% 99.43%
CHEMBL226 P30542 Adenosine A1 receptor 80.83% 95.93%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.42% 85.11%
CHEMBL1871 P10275 Androgen Receptor 80.27% 96.43%
CHEMBL204 P00734 Thrombin 80.26% 96.01%

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 73808621
LOTUS LTS0212426
wikiData Q103818829