PlantaeDB Logo
Login Sign-up

Amycolactam

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

Top
Internal ID c2f46cf9-cced-4b7a-9000-fba303500a11
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (3R,4R,5S)-3,4-dihydroxy-5-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]pyrrolidin-2-one
SMILES (Canonical) CC(=CCC1=C2C(=CC=C1)NC=C2CC3C(C(C(=O)N3)O)O)C
SMILES (Isomeric) CC(=CCC1=C2C(=CC=C1)NC=C2C[C@H]3[C@H]([C@H](C(=O)N3)O)O)C
InChI InChI=1S/C18H22N2O3/c1-10(2)6-7-11-4-3-5-13-15(11)12(9-19-13)8-14-16(21)17(22)18(23)20-14/h3-6,9,14,16-17,19,21-22H,7-8H2,1-2H3,(H,20,23)/t14-,16+,17+/m0/s1
InChI Key PKZBNSLGSUGKQT-USXIJHARSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C18H22N2O3
Molecular Weight 314.40 g/mol
Exact Mass 314.16304257 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

Top
(3R,4R,5S)-3,4-dihydroxy-5-((4-(3-methylbut-2-enyl)-1H-indol-3-yl)methyl)pyrrolidin-2-one
(3R,4R,5S)-3,4-dihydroxy-5-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]pyrrolidin-2-one
RefChem:112381
CHEBI:205952

2D Structure

Top
2D Structure of Amycolactam

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.7617 76.17%
Blood Brain Barrier - 0.5629 56.29%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6853 68.53%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.9224 92.24%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8825 88.25%
P-glycoprotein inhibitior - 0.8937 89.37%
P-glycoprotein substrate - 0.5776 57.76%
CYP3A4 substrate + 0.5360 53.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7894 78.94%
CYP3A4 inhibition - 0.8317 83.17%
CYP2C9 inhibition - 0.7306 73.06%
CYP2C19 inhibition - 0.7628 76.28%
CYP2D6 inhibition - 0.8555 85.55%
CYP1A2 inhibition - 0.7416 74.16%
CYP2C8 inhibition - 0.6915 69.15%
CYP inhibitory promiscuity + 0.6088 60.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6336 63.36%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9791 97.91%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3625 36.25%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6108 61.08%
skin sensitisation - 0.8468 84.68%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4932 49.32%
Acute Oral Toxicity (c) III 0.4562 45.62%
Estrogen receptor binding + 0.7795 77.95%
Androgen receptor binding - 0.6559 65.59%
Thyroid receptor binding + 0.5801 58.01%
Glucocorticoid receptor binding + 0.7260 72.60%
Aromatase binding + 0.7053 70.53%
PPAR gamma + 0.7873 78.73%
Honey bee toxicity - 0.8281 82.81%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8143 81.43%

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.92% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 91.79% 83.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.38% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.94% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 89.75% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 89.71% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.68% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 87.88% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.65% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.03% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.48% 93.03%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.46% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.77% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.60% 85.14%
CHEMBL2535 P11166 Glucose transporter 80.06% 98.75%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 139588030
LOTUS LTS0237495
wikiData Q105210768