PlantaeDB Logo
Login Sign-up

Sch 382583

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 b60be782-2454-437a-b8e3-90c4fdbfd9d0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (3S)-6-methyl-3-[(6R)-6-[(2-methyl-4-oxohexan-3-yl)carbamoyl]diazinane-1-carbonyl]heptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H37N3O5/c1-6-17(25)19(14(4)5)23-20(28)16-8-7-11-22-24(16)21(29)15(12-18(26)27)10-9-13(2)3/h13-16,19,22H,6-12H2,1-5H3,(H,23,28)(H,26,27)/t15-,16+,19?/m0/s1
InChI Key BNWSLKRZYHMFNA-GWFKTICUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H37N3O5
Molecular Weight 411.50 g/mol
Exact Mass 411.27332129 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
RefChem:931423
CHEBI:203219
(3S)-6-methyl-3-[(6R)-6-[(2-methyl-4-oxohexan-3-yl)carbamoyl]diazinane-1-carbonyl]heptanoic acid

2D Structure

Top
2D Structure of Sch 382583

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5664 56.64%
Caco-2 - 0.6582 65.82%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8191 81.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9259 92.59%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6910 69.10%
P-glycoprotein inhibitior - 0.6495 64.95%
P-glycoprotein substrate + 0.6355 63.55%
CYP3A4 substrate + 0.5872 58.72%
CYP2C9 substrate + 0.5886 58.86%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.8225 82.25%
CYP2C9 inhibition - 0.8132 81.32%
CYP2C19 inhibition - 0.7909 79.09%
CYP2D6 inhibition - 0.9134 91.34%
CYP1A2 inhibition - 0.9213 92.13%
CYP2C8 inhibition - 0.9086 90.86%
CYP inhibitory promiscuity - 0.9815 98.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.5979 59.79%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9621 96.21%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6544 65.44%
Human Ether-a-go-go-Related Gene inhibition - 0.8022 80.22%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7718 77.18%
Acute Oral Toxicity (c) III 0.6561 65.61%
Estrogen receptor binding - 0.5214 52.14%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.6411 64.11%
Glucocorticoid receptor binding - 0.5391 53.91%
Aromatase binding - 0.5703 57.03%
PPAR gamma - 0.5986 59.86%
Honey bee toxicity - 0.9388 93.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7405 74.05%

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 98.29% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL4801 P29466 Caspase-1 96.03% 96.85%
CHEMBL4072 P07858 Cathepsin B 94.95% 93.67%
CHEMBL332 P03956 Matrix metalloproteinase-1 94.48% 94.50%
CHEMBL3776 Q14790 Caspase-8 93.63% 97.06%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.50% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.56% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.55% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 92.40% 90.17%
CHEMBL3468 P55210 Caspase-7 92.24% 95.68%
CHEMBL274 P51681 C-C chemokine receptor type 5 90.32% 98.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.04% 94.45%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.92% 92.12%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.49% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 87.96% 89.63%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 87.85% 98.24%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 87.62% 97.86%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.97% 93.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.81% 97.21%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.73% 97.64%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.72% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.65% 89.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.39% 98.33%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.15% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.01% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.66% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 85.59% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.20% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.85% 90.71%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.84% 97.56%
CHEMBL237 P41145 Kappa opioid receptor 83.95% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.30% 94.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.57% 96.31%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.49% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.47% 98.59%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.38% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.40% 93.03%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL228 P31645 Serotonin transporter 80.34% 95.51%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.09% 94.00%

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 139584811
LOTUS LTS0101804
wikiData Q77376204