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(2S,8S,11R,15S,22S)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone

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 b8c36d24-d5f5-488c-840f-39426698f7b4
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (2S,8S,11R,15S,22S)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H41N7O4S4/c1-14(2)21-28-33-17(13-44-28)23(37)30-16(8-10-41-5)26-31-18(11-42-26)25(39)35-22(15(3)4)29(40)36-9-6-7-20(36)27-32-19(12-43-27)24(38)34-21/h13-16,18-22H,6-12H2,1-5H3,(H,30,37)(H,34,38)(H,35,39)/t16-,18-,19?,20-,21-,22-/m0/s1
InChI Key GALKRPSQRJNMSL-ZGOULNKBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H41N7O4S4
Molecular Weight 679.90 g/mol
Exact Mass 679.21028751 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,8S,11R,15S,22S)-15-(2-methylsulfanylethyl)-8,22-di(propan-2-yl)-13,20,27-trithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),14(30),18,21(29)-tetraene-7,10,17,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7768 77.68%
Caco-2 - 0.8440 84.40%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5400 54.00%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.8544 85.44%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5876 58.76%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.7734 77.34%
CYP3A4 substrate + 0.6519 65.19%
CYP2C9 substrate - 0.7819 78.19%
CYP2D6 substrate - 0.8614 86.14%
CYP3A4 inhibition - 0.9317 93.17%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.7316 73.16%
CYP2D6 inhibition - 0.8954 89.54%
CYP1A2 inhibition - 0.8593 85.93%
CYP2C8 inhibition + 0.5701 57.01%
CYP inhibitory promiscuity - 0.9802 98.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6511 65.11%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9363 93.63%
Skin irritation - 0.7532 75.32%
Skin corrosion - 0.8991 89.91%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5463 54.63%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6142 61.42%
skin sensitisation - 0.8471 84.71%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6621 66.21%
Acute Oral Toxicity (c) III 0.6605 66.05%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.6599 65.99%
Thyroid receptor binding + 0.5420 54.20%
Glucocorticoid receptor binding + 0.6275 62.75%
Aromatase binding + 0.7083 70.83%
PPAR gamma + 0.6750 67.50%
Honey bee toxicity - 0.7872 78.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8533 85.33%

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
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.97% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.66% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.65% 93.03%
CHEMBL1978 P11511 Cytochrome P450 19A1 94.08% 91.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.83% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.78% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.21% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.66% 98.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.61% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.35% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.21% 98.05%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.30% 97.53%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.27% 99.18%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.72% 82.69%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.23% 97.64%
CHEMBL3384 Q16512 Protein kinase N1 86.20% 80.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.03% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.70% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.04% 97.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.67% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.66% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.86% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 81.75% 94.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.71% 96.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.70% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.50% 95.89%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.84% 99.29%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 80.53% 95.72%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 100916132
LOTUS LTS0138573
wikiData Q105005467