PlantaeDB Logo
Login Sign-up

CID 139584562

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 682630fa-bd69-45a1-8e7c-1ebb8a72c11c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 15-butan-2-yl-9-(hydroxymethyl)-16,18-dimethyl-19-octyl-6,12-di(propan-2-yl)-1-oxa-3,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H61N5O8/c1-10-12-13-14-15-16-17-26-23(8)33(45)39(9)29(22(7)11-2)32(44)38-28(21(5)6)31(43)36-24(19-40)30(42)37-27(20(3)4)25(41)18-35-34(46)47-26/h20-24,26-29,40H,10-19H2,1-9H3,(H,35,46)(H,36,43)(H,37,42)(H,38,44)
InChI Key KRPGEQRWVGNLJX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H61N5O8
Molecular Weight 667.90 g/mol
Exact Mass 667.45201392 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of CID 139584562

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5807 58.07%
Caco-2 - 0.8365 83.65%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5368 53.68%
OATP2B1 inhibitior + 0.5670 56.70%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.8873 88.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6503 65.03%
P-glycoprotein inhibitior + 0.7200 72.00%
P-glycoprotein substrate + 0.8205 82.05%
CYP3A4 substrate + 0.6380 63.80%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8520 85.20%
CYP3A4 inhibition - 0.5990 59.90%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8435 84.35%
CYP2D6 inhibition - 0.9179 91.79%
CYP1A2 inhibition - 0.9135 91.35%
CYP2C8 inhibition - 0.7052 70.52%
CYP inhibitory promiscuity - 0.9915 99.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5831 58.31%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.7865 78.65%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5915 59.15%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6699 66.99%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6008 60.08%
Acute Oral Toxicity (c) III 0.6265 62.65%
Estrogen receptor binding + 0.7643 76.43%
Androgen receptor binding + 0.6471 64.71%
Thyroid receptor binding + 0.5345 53.45%
Glucocorticoid receptor binding + 0.6570 65.70%
Aromatase binding + 0.6876 68.76%
PPAR gamma + 0.6052 60.52%
Honey bee toxicity - 0.8904 89.04%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5561 55.61%
Fish aquatic toxicity - 0.3714 37.14%

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 98.64% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.47% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 95.40% 98.03%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 95.35% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.75% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.74% 94.66%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.07% 97.29%
CHEMBL1937 Q92769 Histone deacetylase 2 90.77% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.65% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 89.03% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 87.87% 98.59%
CHEMBL1949 P62937 Cyclophilin A 87.82% 98.57%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.70% 95.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.79% 92.12%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.74% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.47% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.13% 96.90%
CHEMBL4040 P28482 MAP kinase ERK2 85.03% 83.82%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.83% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.67% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.23% 93.56%
CHEMBL2443 P49862 Kallikrein 7 83.23% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.93% 88.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.89% 94.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.28% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.36% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.34% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.83% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 80.69% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.38% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.24% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.03% 95.56%

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 139584562
LOTUS LTS0169357
wikiData Q77371516