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Sarcorine

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 975f6a48-93f9-4d83-b568-f70649121bd4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
IUPAC Name N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H44N2O/c1-16(27(5)6)21-9-10-22-20-8-7-18-15-19(26-17(2)28)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23H,7-15H2,1-6H3,(H,26,28)
InChI Key AIEKUSBFLBFTIU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H44N2O
Molecular Weight 388.60 g/mol
Exact Mass 388.345364031 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sarcorine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.6168 61.68%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.6258 62.58%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.7879 78.79%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.8026 80.26%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7795 77.95%
P-glycoprotein inhibitior - 0.5940 59.40%
P-glycoprotein substrate + 0.5585 55.85%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 0.6198 61.98%
CYP2D6 substrate + 0.3564 35.64%
CYP3A4 inhibition - 0.7130 71.30%
CYP2C9 inhibition - 0.7013 70.13%
CYP2C19 inhibition - 0.6773 67.73%
CYP2D6 inhibition - 0.8541 85.41%
CYP1A2 inhibition - 0.8825 88.25%
CYP2C8 inhibition - 0.9057 90.57%
CYP inhibitory promiscuity - 0.6500 65.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9758 97.58%
Eye irritation - 0.9598 95.98%
Skin irritation - 0.7159 71.59%
Skin corrosion - 0.7287 72.87%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4657 46.57%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6551 65.51%
skin sensitisation - 0.8556 85.56%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8250 82.50%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.8767 87.67%
Androgen receptor binding + 0.7603 76.03%
Thyroid receptor binding + 0.6450 64.50%
Glucocorticoid receptor binding + 0.7277 72.77%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.6723 67.23%
Honey bee toxicity - 0.6366 63.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9582 95.82%

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 97.61% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.72% 96.38%
CHEMBL204 P00734 Thrombin 94.18% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 93.42% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 92.03% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.94% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.00% 95.71%
CHEMBL1871 P10275 Androgen Receptor 88.64% 96.43%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.42% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.21% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.21% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.84% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.63% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.79% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.32% 90.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.58% 97.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.29% 93.04%
CHEMBL236 P41143 Delta opioid receptor 84.14% 99.35%
CHEMBL268 P43235 Cathepsin K 83.98% 96.85%
CHEMBL3837 P07711 Cathepsin L 83.92% 96.61%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 83.70% 99.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.98% 97.09%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.92% 95.36%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.90% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 82.48% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.46% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.33% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.99% 85.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.89% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.87% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.62% 98.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.57% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.17% 96.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.63% 85.11%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.48% 97.86%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.35% 95.69%
CHEMBL221 P23219 Cyclooxygenase-1 80.33% 90.17%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

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 saligna

Cross-Links

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PubChem 75015148
LOTUS LTS0251331
wikiData Q104667878