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tenuecyclamide D

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 76edf841-22ae-455f-ab1e-041a9afd719a
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4S,18S)-4,7-dimethyl-18-(2-methylsulfinylethyl)-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) CC1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)CCS(=O)C
SMILES (Isomeric) C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N1)CCS(=O)C
InChI InChI=1S/C20H22N6O5S3/c1-9-19-26-15(10(2)31-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-34(3)30)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-,34?/m0/s1
InChI Key ILKYNUWKOMIMLZ-KMLOPCPQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22N6O5S3
Molecular Weight 522.60 g/mol
Exact Mass 522.08138134 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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CHEMBL518531
(4S,18S)-4,7-dimethyl-18-(2-methylsulfinylethyl)-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 D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9379 93.79%
Caco-2 - 0.8237 82.37%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.5066 50.66%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8769 87.69%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.4749 47.49%
P-glycoprotein inhibitior + 0.6728 67.28%
P-glycoprotein substrate + 0.6623 66.23%
CYP3A4 substrate + 0.6284 62.84%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.8942 89.42%
CYP2C9 inhibition - 0.7331 73.31%
CYP2C19 inhibition - 0.7194 71.94%
CYP2D6 inhibition - 0.8750 87.50%
CYP1A2 inhibition - 0.6624 66.24%
CYP2C8 inhibition + 0.6588 65.88%
CYP inhibitory promiscuity - 0.9447 94.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6079 60.79%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9713 97.13%
Skin irritation - 0.7614 76.14%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis + 0.5430 54.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7384 73.84%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5199 51.99%
skin sensitisation - 0.8385 83.85%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7179 71.79%
Acute Oral Toxicity (c) III 0.5828 58.28%
Estrogen receptor binding + 0.5296 52.96%
Androgen receptor binding + 0.5810 58.10%
Thyroid receptor binding + 0.6083 60.83%
Glucocorticoid receptor binding - 0.5381 53.81%
Aromatase binding - 0.6097 60.97%
PPAR gamma + 0.5652 56.52%
Honey bee toxicity - 0.8001 80.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.7917 79.17%

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
CHEMBL2243 O00519 Anandamide amidohydrolase 94.01% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.52% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.52% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.58% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.23% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.12% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 86.51% 94.73%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.11% 88.84%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.06% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.66% 94.75%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 85.27% 97.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.23% 96.39%
CHEMBL2916 O14746 Telomerase reverse transcriptase 85.04% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.88% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 84.01% 98.59%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.40% 93.10%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.36% 89.34%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.60% 96.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.57% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%
CHEMBL3384 Q16512 Protein kinase N1 81.11% 80.71%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.84% 86.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.67% 97.09%
CHEMBL2828 P48730 Casein kinase I delta 80.64% 93.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.39% 88.56%

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 10602098
LOTUS LTS0185220
wikiData Q75056915