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Microcyclamide GL614A

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 3d7bb4bf-f58c-440c-bc19-4a8a1043849f
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES (Canonical) CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=C(O4)C)C(=O)N1)C)CC5C(=O)NC(=O)N5C
SMILES (Isomeric) CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=C(O4)C)C(=O)N1)C)CC5C(=O)NC(=O)N5C
InChI InChI=1S/C26H30N8O6S2/c1-6-10(2)17-25-30-15(9-42-25)20(36)28-13(7-16-21(37)33-26(39)34(16)5)24-29-14(8-41-24)19(35)27-11(3)23-32-18(12(4)40-23)22(38)31-17/h8-11,13,16-17H,6-7H2,1-5H3,(H,27,35)(H,28,36)(H,31,38)(H,33,37,39)/t10-,11-,13-,16?,17-/m0/s1
InChI Key YMVUMOCTCMIYEH-YQNZXUTESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30N8O6S2
Molecular Weight 614.70 g/mol
Exact Mass 614.17297305 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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DTXSID001333894

2D Structure

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2D Structure of Microcyclamide GL614A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9159 91.59%
Caco-2 - 0.8259 82.59%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4018 40.18%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7078 70.78%
P-glycoprotein inhibitior + 0.7636 76.36%
P-glycoprotein substrate + 0.7017 70.17%
CYP3A4 substrate + 0.6404 64.04%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.5417 54.17%
CYP2C9 inhibition - 0.7257 72.57%
CYP2C19 inhibition - 0.6997 69.97%
CYP2D6 inhibition - 0.8926 89.26%
CYP1A2 inhibition - 0.6848 68.48%
CYP2C8 inhibition + 0.5524 55.24%
CYP inhibitory promiscuity - 0.9143 91.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5966 59.66%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7663 76.63%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7570 75.70%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8604 86.04%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7146 71.46%
Acute Oral Toxicity (c) III 0.5922 59.22%
Estrogen receptor binding + 0.7159 71.59%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.6471 64.71%
Glucocorticoid receptor binding + 0.6347 63.47%
Aromatase binding + 0.6221 62.21%
PPAR gamma + 0.6935 69.35%
Honey bee toxicity - 0.7869 78.69%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8148 81.48%

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
CHEMBL1937 Q92769 Histone deacetylase 2 98.18% 94.75%
CHEMBL2581 P07339 Cathepsin D 97.14% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.06% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.09% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.52% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.19% 99.23%
CHEMBL325 Q13547 Histone deacetylase 1 91.38% 95.92%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 90.37% 88.84%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.96% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.35% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.19% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.76% 89.34%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.94% 86.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 86.82% 93.65%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.33% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 86.26% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.24% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.58% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.29% 97.53%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.12% 85.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.94% 95.56%
CHEMBL1949 P62937 Cyclophilin A 82.72% 98.57%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.66% 96.67%
CHEMBL4072 P07858 Cathepsin B 82.47% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.41% 93.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.37% 98.05%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.84% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.67% 90.71%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.67% 90.00%
CHEMBL1829 O15379 Histone deacetylase 3 81.39% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.66% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 80.14% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.01% 85.14%

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.
There are no matching plants.

Cross-Links

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PubChem 46197154
LOTUS LTS0153032
wikiData Q77279805