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Tenuecyclamide C

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 04ae8385-f3f0-4664-b1d5-50dadd3aebbd
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4S,18S)-4,7-dimethyl-18-(2-methylsulfanylethyl)-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)
SMILES (Isomeric)
InChI InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11-/m0/s1
InChI Key DMFUPHMBLSJHNR-ONGXEEELSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22N6O4S3
Molecular Weight 506.60 g/mol
Exact Mass 506.08646672 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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CHEMBL518880
SCHEMBL13249759
DTXSID301046991
(4S,18S)-4,7-dimethyl-18-(2-methylsulfanylethyl)-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

2D Structure

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2D Structure of Tenuecyclamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9450 94.50%
Caco-2 - 0.7796 77.96%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.3825 38.25%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8743 87.43%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5162 51.62%
P-glycoprotein inhibitior + 0.6663 66.63%
P-glycoprotein substrate + 0.6243 62.43%
CYP3A4 substrate + 0.6178 61.78%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.9604 96.04%
CYP2C9 inhibition - 0.7797 77.97%
CYP2C19 inhibition - 0.7604 76.04%
CYP2D6 inhibition - 0.8993 89.93%
CYP1A2 inhibition - 0.5966 59.66%
CYP2C8 inhibition + 0.6742 67.42%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6301 63.01%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9790 97.90%
Skin irritation - 0.7712 77.12%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition + 0.8268 82.68%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8538 85.38%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6438 64.38%
Acute Oral Toxicity (c) III 0.6237 62.37%
Estrogen receptor binding + 0.6483 64.83%
Androgen receptor binding + 0.5717 57.17%
Thyroid receptor binding + 0.7198 71.98%
Glucocorticoid receptor binding + 0.5731 57.31%
Aromatase binding + 0.5747 57.47%
PPAR gamma + 0.6726 67.26%
Honey bee toxicity - 0.8001 80.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.8023 80.23%

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
CHEMBL230 P35354 Cyclooxygenase-2 96.18% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.40% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.40% 98.95%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 92.19% 88.84%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.48% 99.23%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.13% 97.53%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.05% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.98% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 88.71% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.22% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.69% 93.03%
CHEMBL4439 P36897 TGF-beta receptor type I 86.72% 98.16%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.36% 96.39%
CHEMBL1937 Q92769 Histone deacetylase 2 86.27% 94.75%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.98% 81.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.29% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.79% 97.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.73% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.38% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 82.65% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.53% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.39% 91.11%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.79% 90.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.64% 93.65%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.20% 88.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.99% 85.11%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.14% 86.00%

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 10720367
LOTUS LTS0050937
wikiData Q77517805