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3-(Dimethylamino)-17-[4-[1-(2-hydroxyethyl)-2,2-dimethylpyrrolidin-3-ylidene]butan-2-yl]-10,13-dimethyl-1,2,3,5,6,9,11,12,14,15,16,17-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 58ff3b74-e8eb-4961-9a14-5f0bfea17b18
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-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one
SMILES (Canonical) CC(CC=C1CCN(C1(C)C)CCO)C2CCC3C2(CCC4C3=CCC5C4(CCC(C5=O)N(C)C)C)C
SMILES (Isomeric) CC(CC=C1CCN(C1(C)C)CCO)C2CCC3C2(CCC4C3=CCC5C4(CCC(C5=O)N(C)C)C)C
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/h9-10,22,25-29,36H,8,11-21H2,1-7H3
InChI Key ORGOAPZYZYVHON-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 5.60
Atomic LogP (AlogP) 6.10
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-1,2,3,5,6,9,11,12,14,15,16,17-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 - 0.6044 60.44%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.5878 58.78%
OATP2B1 inhibitior - 0.5685 56.85%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9459 94.59%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.7062 70.62%
P-glycoprotein substrate + 0.5665 56.65%
CYP3A4 substrate + 0.6883 68.83%
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 - 0.8642 86.42%
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 - 0.9553 95.53%
Skin irritation - 0.7308 73.08%
Skin corrosion - 0.8379 83.79%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6978 69.78%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6010 60.10%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8229 82.29%
Acute Oral Toxicity (c) III 0.6519 65.19%
Estrogen receptor binding + 0.7313 73.13%
Androgen receptor binding + 0.5679 56.79%
Thyroid receptor binding + 0.5940 59.40%
Glucocorticoid receptor binding + 0.7386 73.86%
Aromatase binding + 0.6253 62.53%
PPAR gamma + 0.5441 54.41%
Honey bee toxicity - 0.7974 79.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.66% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.98% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 94.28% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.03% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.90% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.28% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.52% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.94% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.41% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.30% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.65% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.95% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.31% 97.28%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.21% 85.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.18% 95.83%
CHEMBL1977 P11473 Vitamin D receptor 83.64% 99.43%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.10% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.80% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.12% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.09% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.00% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.96% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.48% 86.33%
CHEMBL2885 P07451 Carbonic anhydrase III 81.45% 87.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.06% 89.00%

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 73808619
LOTUS LTS0186930
wikiData Q104193663