PlantaeDB Logo
Login Sign-up

Serinocyclin A

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 fb58d280-9cc5-4af9-ac3b-1fd839e1583a
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (6S,9R,16R,19S,22S,24R)-16-[(2S)-4-amino-2-hydroxybutyl]-24-hydroxy-6,9,19-tris(hydroxymethyl)spiro[1,4,7,10,14,17,20-heptazabicyclo[20.3.0]pentacosane-3,1'-cyclopropane]-2,5,8,11,15,18,21-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44N8O12/c28-5-1-13(39)7-15-21(42)29-6-2-20(41)30-16(10-36)22(43)32-18(12-38)24(45)34-27(3-4-27)26(47)35-9-14(40)8-19(35)25(46)33-17(11-37)23(44)31-15/h13-19,36-40H,1-12,28H2,(H,29,42)(H,30,41)(H,31,44)(H,32,43)(H,33,46)(H,34,45)/t13-,14+,15+,16+,17-,18-,19-/m0/s1
InChI Key RBBMDAKGTMLVAP-LPJTWDLVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H44N8O12
Molecular Weight 672.70 g/mol
Exact Mass 672.30786887 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP -5.70
Atomic LogP (AlogP) -7.87
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 7

Synonyms

Top
CHEMBL269595
(6S,9R,16R,19S,22S,24R)-16-[(2S)-4-amino-2-hydroxybutyl]-24-hydroxy-6,9,19-tris(hydroxymethyl)spiro[1,4,7,10,14,17,20-heptazabicyclo[20.3.0]pentacosane-3,1'-cyclopropane]-2,5,8,11,15,18,21-heptone

2D Structure

Top
2D Structure of Serinocyclin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6566 65.66%
Caco-2 - 0.8836 88.36%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4334 43.34%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5902 59.02%
P-glycoprotein inhibitior + 0.6711 67.11%
P-glycoprotein substrate + 0.7145 71.45%
CYP3A4 substrate + 0.6348 63.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7087 70.87%
CYP3A4 inhibition - 0.9744 97.44%
CYP2C9 inhibition - 0.9364 93.64%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition - 0.9001 90.01%
CYP2C8 inhibition - 0.6490 64.90%
CYP inhibitory promiscuity - 0.9931 99.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5909 59.09%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7395 73.95%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5311 53.11%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5323 53.23%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4798 47.98%
Acute Oral Toxicity (c) III 0.5276 52.76%
Estrogen receptor binding + 0.6584 65.84%
Androgen receptor binding + 0.6358 63.58%
Thyroid receptor binding - 0.5121 51.21%
Glucocorticoid receptor binding - 0.5152 51.52%
Aromatase binding + 0.6088 60.88%
PPAR gamma + 0.6197 61.97%
Honey bee toxicity - 0.7180 71.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.9421 94.21%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.00% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.24% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.15% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.59% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 93.54% 98.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.58% 94.66%
CHEMBL204 P00734 Thrombin 92.03% 96.01%
CHEMBL228 P31645 Serotonin transporter 90.30% 95.51%
CHEMBL4581 P52732 Kinesin-like protein 1 88.60% 93.18%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.84% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.46% 91.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.52% 82.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.24% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 85.82% 97.79%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.77% 96.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.27% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.62% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.00% 93.04%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.19% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.66% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.27% 95.56%
CHEMBL4616 Q92847 Ghrelin receptor 81.45% 92.00%
CHEMBL222 P23975 Norepinephrine transporter 80.76% 96.06%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.65% 92.88%
CHEMBL238 Q01959 Dopamine transporter 80.59% 95.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.37% 90.71%

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.
Xanthium strumarium

Cross-Links

Top
PubChem 24762344
LOTUS LTS0006616
wikiData Q105262824