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[17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-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

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Internal ID 9817fe9a-7612-4be1-bea3-d68b09898c6c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
IUPAC Name [17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILES (Canonical) CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4OC(=O)C)NC(=O)C=C(C)C)O)C)C)N(C)C
SMILES (Isomeric) CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4OC(=O)C)NC(=O)C=C(C)C)O)C)C)N(C)C
InChI InChI=1S/C30H48N2O4/c1-17(2)15-26(35)31-27-25(34)16-30(6)23-13-14-29(5)21(18(3)32(7)8)11-12-22(29)20(23)9-10-24(30)28(27)36-19(4)33/h11,15,18,20,22-25,27-28,34H,9-10,12-14,16H2,1-8H3,(H,31,35)
InChI Key MIWSWGIJPSUPKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48N2O4
Molecular Weight 500.70 g/mol
Exact Mass 500.36140802 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9211 92.11%
Caco-2 - 0.6914 69.14%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7065 70.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9061 90.61%
MATE1 inhibitior - 0.7526 75.26%
OCT2 inhibitior - 0.8643 86.43%
BSEP inhibitior + 0.9574 95.74%
P-glycoprotein inhibitior + 0.6781 67.81%
P-glycoprotein substrate + 0.5199 51.99%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8186 81.86%
CYP3A4 inhibition - 0.7834 78.34%
CYP2C9 inhibition - 0.6958 69.58%
CYP2C19 inhibition - 0.7536 75.36%
CYP2D6 inhibition - 0.9053 90.53%
CYP1A2 inhibition - 0.8045 80.45%
CYP2C8 inhibition - 0.6053 60.53%
CYP inhibitory promiscuity - 0.9007 90.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5977 59.77%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9625 96.25%
Skin irritation - 0.7341 73.41%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.6674 66.74%
Human Ether-a-go-go-Related Gene inhibition + 0.8208 82.08%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7050 70.50%
skin sensitisation - 0.8604 86.04%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5885 58.85%
Acute Oral Toxicity (c) III 0.5430 54.30%
Estrogen receptor binding + 0.7608 76.08%
Androgen receptor binding + 0.7242 72.42%
Thyroid receptor binding + 0.6002 60.02%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.7484 74.84%
PPAR gamma + 0.6825 68.25%
Honey bee toxicity - 0.5703 57.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9870 98.70%

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 98.68% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.94% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.24% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.24% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.81% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.80% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.77% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.01% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.24% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.62% 93.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.83% 85.30%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.63% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.19% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.89% 94.33%
CHEMBL4040 P28482 MAP kinase ERK2 83.45% 83.82%
CHEMBL5028 O14672 ADAM10 82.47% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.93% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.92% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.67% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.64% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.38% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 80.80% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.38% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.29% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.08% 82.50%

Plants that contains it

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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 hookeriana

Cross-Links

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PubChem 162965241
LOTUS LTS0200928
wikiData Q104888569