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15-Butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-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 6310679a-053e-4f2f-a3f9-a1991ee5ffb4
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30N8O6S2/c1-6-10(2)16-22-29-14(9-42-22)23(37)34-15(7-26(39)24(34)32-25(38)33(26)5)21-28-13(8-41-21)18(35)27-11(3)20-31-17(12(4)40-20)19(36)30-16/h8-11,15-16,24,39H,6-7H2,1-5H3,(H,27,35)(H,30,36)(H,32,38)
InChI Key ILKKLNFJSSYIIX-UHFFFAOYSA-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) 239.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8422 84.22%
Caco-2 - 0.8195 81.95%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4414 44.14%
OATP2B1 inhibitior + 0.5704 57.04%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6762 67.62%
P-glycoprotein inhibitior + 0.7293 72.93%
P-glycoprotein substrate + 0.6853 68.53%
CYP3A4 substrate + 0.6752 67.52%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.7837 78.37%
CYP2C9 inhibition - 0.7310 73.10%
CYP2C19 inhibition - 0.7384 73.84%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.6660 66.60%
CYP2C8 inhibition - 0.5600 56.00%
CYP inhibitory promiscuity - 0.9242 92.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6003 60.03%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6201 62.01%
Micronuclear + 0.9400 94.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8404 84.04%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7282 72.82%
Acute Oral Toxicity (c) III 0.5646 56.46%
Estrogen receptor binding + 0.7454 74.54%
Androgen receptor binding + 0.7342 73.42%
Thyroid receptor binding + 0.6314 63.14%
Glucocorticoid receptor binding + 0.6353 63.53%
Aromatase binding + 0.6379 63.79%
PPAR gamma + 0.7088 70.88%
Honey bee toxicity - 0.7944 79.44%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7243 72.43%

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 98.28% 94.75%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.55% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.97% 85.14%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.87% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.03% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.94% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.68% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.28% 86.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.15% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.03% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 88.13% 89.63%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.52% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.16% 95.56%
CHEMBL325 Q13547 Histone deacetylase 1 86.95% 95.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.83% 93.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.26% 89.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.83% 90.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.34% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.75% 97.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.72% 92.68%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.64% 93.65%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.31% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.80% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.78% 88.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.77% 95.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.59% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 80.58% 94.73%
CHEMBL1829 O15379 Histone deacetylase 3 80.25% 95.00%

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 75170783
LOTUS LTS0127826
wikiData Q104168897