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[(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate

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 cfbed70d-318c-40e2-8066-d6be9f00b01f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate
SMILES (Canonical) CC1CCC(C(C(CC(C(C=CC=C(C(=O)OC(C(C=CC=C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CCCCCCCC(C)C)O)O)O)C)C)C(C)CCCC=CCCCNC(=NC)NC)C)C)O)O)C)O
SMILES (Isomeric) C[C@H]1CC[C@H]([C@H]([C@@H](C[C@@H]([C@@H](/C=C/C=C(\C(=O)O[C@H]([C@@H](/C=C/C=C(/[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H]2C[C@H]([C@@H]([C@](O2)(C[C@@H]1O)O)O)O)OC(=O)CCCCCCCC(C)C)O)O)O)\C)C)[C@@H](C)CCC/C=C/CCCNC(=NC)NC)/C)C)O)O)C)O
InChI InChI=1S/C65H115N3O15/c1-42(2)25-19-15-14-17-21-31-60(77)81-52-36-50(69)35-51(70)37-55(72)43(3)27-23-29-47(7)61(46(6)26-20-16-12-13-18-22-34-68-64(66-10)67-11)82-63(79)48(8)30-24-28-44(4)56(73)40-57(74)49(9)54(71)33-32-45(5)59(76)41-65(80)62(78)58(75)39-53(38-52)83-65/h12-13,23-24,27-30,42,44-47,49-59,61-62,69-76,78,80H,14-22,25-26,31-41H2,1-11H3,(H2,66,67,68)/b13-12+,28-24+,29-23+,43-27+,48-30-/t44-,45+,46+,47-,49-,50+,51+,52-,53+,54-,55-,56+,57-,58-,59+,61+,62+,65-/m1/s1
InChI Key PAHJBJCXISXISU-ONNWDYGPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C65H115N3O15
Molecular Weight 1178.60 g/mol
Exact Mass 1177.83281997 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 9.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3R,5S,7S,9R,10E,12E,14R,15S,18Z,20E,22R,23S,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.76% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 98.84% 89.63%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.58% 95.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.47% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.67% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.33% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.81% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.29% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.00% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.80% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 91.40% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.93% 96.47%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.86% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 89.84% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.84% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.34% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.01% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.55% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.36% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.62% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.32% 96.90%
CHEMBL325 Q13547 Histone deacetylase 1 83.90% 95.92%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.65% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.38% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.30% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.16% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 82.95% 97.79%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.30% 94.23%
CHEMBL5028 O14672 ADAM10 82.14% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.05% 82.69%
CHEMBL2535 P11166 Glucose transporter 81.94% 98.75%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.68% 83.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.50% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.29% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.92% 94.66%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.37% 93.00%

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 163191833
LOTUS LTS0077716
wikiData Q105204531