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[6-Bromo-1-[6-[[6-[4-hydroxy-4-(9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl)-2-methylbut-2-enyl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl] hexadecanoate

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 84b563f5-9d16-4ea0-96d4-7975ba7fca11
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [6-bromo-1-[6-[[6-[4-hydroxy-4-(9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl)-2-methylbut-2-enyl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC(CC1C(C(OC(O1)(C)C)CC2C(C(OC(O2)(C)C)CC(=CC(C3(C4CC(O3)CC(=CC(=C)CC(CC=CC(=CC(=O)O4)C)O)C)C)O)C)(C)C)C)CC(=C)C(=CBr)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC(CC1C(C(OC(O1)(C)C)CC2C(C(OC(O2)(C)C)CC(=CC(C3(C4CC(O3)CC(=CC(=C)CC(CC=CC(=CC(=O)O4)C)O)C)C)O)C)(C)C)C)CC(=C)C(=CBr)OC
InChI InChI=1S/C65H105BrO12/c1-16-17-18-19-20-21-22-23-24-25-26-27-28-32-60(69)72-51(39-48(6)55(43-66)71-15)40-53-49(7)54(76-63(10,11)75-53)42-58-62(8,9)57(77-64(12,13)78-58)37-47(5)36-56(68)65(14)59-41-52(74-65)35-46(4)33-45(3)34-50(67)31-29-30-44(2)38-61(70)73-59/h29-30,33,36,38,43,49-54,56-59,67-68H,3,6,16-28,31-32,34-35,37,39-42H2,1-2,4-5,7-15H3
InChI Key NKCNLPYUACMDHH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H105BrO12
Molecular Weight 1158.40 g/mol
Exact Mass 1156.67894 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 16.50
Atomic LogP (AlogP) 15.40
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Bromo-1-[6-[[6-[4-hydroxy-4-(9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl)-2-methylbut-2-enyl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methoxy-4-methylidenehex-5-en-2-yl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9644 96.44%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6681 66.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7832 78.32%
OATP1B3 inhibitior + 0.8356 83.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9874 98.74%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate + 0.8474 84.74%
CYP3A4 substrate + 0.7509 75.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8951 89.51%
CYP3A4 inhibition + 0.7371 73.71%
CYP2C9 inhibition - 0.7957 79.57%
CYP2C19 inhibition - 0.7980 79.80%
CYP2D6 inhibition - 0.9049 90.49%
CYP1A2 inhibition - 0.8622 86.22%
CYP2C8 inhibition + 0.8313 83.13%
CYP inhibitory promiscuity - 0.8770 87.70%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9410 94.10%
Carcinogenicity (trinary) Non-required 0.4291 42.91%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.5236 52.36%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7516 75.16%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5981 59.81%
skin sensitisation - 0.8312 83.12%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7818 78.18%
Acute Oral Toxicity (c) I 0.3871 38.71%
Estrogen receptor binding + 0.7681 76.81%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding + 0.6521 65.21%
Glucocorticoid receptor binding + 0.8134 81.34%
Aromatase binding + 0.6539 65.39%
PPAR gamma + 0.8286 82.86%
Honey bee toxicity - 0.6101 61.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7089 70.89%
Fish aquatic toxicity + 0.9937 99.37%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.85% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.35% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.89% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.56% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 94.07% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.19% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.69% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.52% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.39% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.76% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.61% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.47% 86.33%
CHEMBL325 Q13547 Histone deacetylase 1 89.03% 95.92%
CHEMBL5255 O00206 Toll-like receptor 4 88.90% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.68% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.37% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.02% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.01% 97.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.89% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 87.86% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.73% 91.07%
CHEMBL230 P35354 Cyclooxygenase-2 87.32% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.45% 80.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.32% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.43% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.29% 97.21%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.79% 95.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.47% 80.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.18% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.66% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%
CHEMBL3776 Q14790 Caspase-8 81.04% 97.06%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.52% 95.89%

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 85344323
LOTUS LTS0008915
wikiData Q104172582