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15-Butan-2-yl-4-methoxy-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 9eeaf200-7733-4b55-8c23-87367f124bf5
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 15-butan-2-yl-4-methoxy-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/C27H32N8O6S2/c1-7-11(2)17-23-30-15(10-43-23)24(38)35-16(8-27(40-6)25(35)33-26(39)34(27)5)22-29-14(9-42-22)19(36)28-12(3)21-32-18(13(4)41-21)20(37)31-17/h9-12,16-17,25H,7-8H2,1-6H3,(H,28,36)(H,31,37)(H,33,39)
InChI Key ZMCZEOONQQHJQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32N8O6S2
Molecular Weight 628.70 g/mol
Exact Mass 628.18862312 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Butan-2-yl-4-methoxy-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 + 0.9466 94.66%
Caco-2 - 0.8074 80.74%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4856 48.56%
OATP2B1 inhibitior + 0.5708 57.08%
OATP1B1 inhibitior + 0.8637 86.37%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7955 79.55%
P-glycoprotein inhibitior + 0.7807 78.07%
P-glycoprotein substrate + 0.7181 71.81%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.7271 72.71%
CYP2C9 inhibition - 0.6131 61.31%
CYP2C19 inhibition - 0.6145 61.45%
CYP2D6 inhibition - 0.9074 90.74%
CYP1A2 inhibition - 0.5711 57.11%
CYP2C8 inhibition + 0.5445 54.45%
CYP inhibitory promiscuity - 0.7481 74.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9330 93.30%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5401 54.01%
Human Ether-a-go-go-Related Gene inhibition - 0.4390 43.90%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5218 52.18%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6363 63.63%
Acute Oral Toxicity (c) III 0.5312 53.12%
Estrogen receptor binding + 0.7610 76.10%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.6495 64.95%
Glucocorticoid receptor binding + 0.6906 69.06%
Aromatase binding + 0.6740 67.40%
PPAR gamma + 0.7167 71.67%
Honey bee toxicity - 0.7327 73.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8470 84.70%

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 98.62% 94.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 97.98% 97.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.91% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.42% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.82% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.27% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.77% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.04% 95.17%
CHEMBL230 P35354 Cyclooxygenase-2 90.66% 89.63%
CHEMBL325 Q13547 Histone deacetylase 1 89.68% 95.92%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.37% 98.05%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.27% 93.65%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.69% 93.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.01% 93.99%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.92% 92.68%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.62% 89.34%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.33% 95.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.00% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.97% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.96% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 84.94% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.68% 100.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.03% 85.00%
CHEMBL1801 P00747 Plasminogen 82.97% 92.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.10% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.54% 99.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.17% 88.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.17% 90.24%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.06% 86.00%

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 75170782
LOTUS LTS0163295
wikiData Q104202546