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[17-[1-(dimethylamino)ethyl]-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-2-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 71866d4e-5aec-447b-b551-bec86c7d31b7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name [17-[1-(dimethylamino)ethyl]-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-2-yl] acetate
SMILES (Canonical) CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4)NC(=O)C=C(C)C)OC(=O)C)C)C)N(C)C
SMILES (Isomeric) CC(C1=CCC2C1(CCC3C2CCC4C3(CC(C(C4)NC(=O)C=C(C)C)OC(=O)C)C)C)N(C)C
InChI InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34)
InChI Key LMWNQRKFRRFPBR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48N2O3
Molecular Weight 484.70 g/mol
Exact Mass 484.36649340 g/mol
Topological Polar Surface Area (TPSA) 58.60 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.51
H-Bond Acceptor 4
H-Bond Donor 1
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]-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-2-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 + 0.9831 98.31%
Caco-2 - 0.6395 63.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6455 64.55%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior + 0.5128 51.28%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.7318 73.18%
P-glycoprotein substrate + 0.5876 58.76%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8206 82.06%
CYP3A4 inhibition - 0.6673 66.73%
CYP2C9 inhibition - 0.5808 58.08%
CYP2C19 inhibition - 0.6020 60.20%
CYP2D6 inhibition - 0.8785 87.85%
CYP1A2 inhibition - 0.7940 79.40%
CYP2C8 inhibition + 0.4738 47.38%
CYP inhibitory promiscuity - 0.5641 56.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9688 96.88%
Skin irritation - 0.7342 73.42%
Skin corrosion - 0.9058 90.58%
Ames mutagenesis - 0.6974 69.74%
Human Ether-a-go-go-Related Gene inhibition + 0.8720 87.20%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6925 69.25%
skin sensitisation - 0.8535 85.35%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7357 73.57%
Acute Oral Toxicity (c) III 0.5579 55.79%
Estrogen receptor binding + 0.8225 82.25%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6444 64.44%
Glucocorticoid receptor binding + 0.7815 78.15%
Aromatase binding + 0.7556 75.56%
PPAR gamma + 0.7211 72.11%
Honey bee toxicity - 0.6155 61.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9854 98.54%

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 98.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 92.74% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.18% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.05% 100.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 90.32% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.76% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.64% 91.03%
CHEMBL2581 P07339 Cathepsin D 88.39% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.81% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.29% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.56% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.37% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.13% 100.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.79% 94.97%
CHEMBL5028 O14672 ADAM10 84.17% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.05% 94.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.12% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.52% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.76% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.38% 92.88%
CHEMBL259 P32245 Melanocortin receptor 4 80.42% 95.38%

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 162880478
LOTUS LTS0024405
wikiData Q104888627