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1-[(E,9S,11S)-11-[(1R,3R,5R,7S,8R,9R,10E,12R,13R,16E,18R,19R,21S,22R,23S,26S,27R,29R,30S,31S)-3,5,7,9,19,21,23,27,30,31-decahydroxy-29-methoxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl]-9-methyldodec-4-enyl]-2-methylguanidine

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 68405707-e84f-4061-a911-f6cfd7a0cdb5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 1-[(E,9S,11S)-11-[(1R,3R,5R,7S,8R,9R,10E,12R,13R,16E,18R,19R,21S,22R,23S,26S,27R,29R,30S,31S)-3,5,7,9,19,21,23,27,30,31-decahydroxy-29-methoxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl]-9-methyldodec-4-enyl]-2-methylguanidine
SMILES (Canonical) CC1CCC(C(C(CC(C(C=CC(=O)OC(C(C=CC(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)OC)O)O)O)O)O)C)O)C)C(C)CC(C)CCCC=CCCCNC(=NC)N)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(=O)O[C@@H]([C@@H](/C=C/[C@H]([C@@H]([C@H](C[C@@H](C[C@H](C[C@@H]2C[C@@H]([C@@H]([C@](O2)(C[C@H]1O)OC)O)O)O)O)O)C)O)C)[C@@H](C)C[C@@H](C)CCC/C=C/CCCNC(=NC)N)C)O)O)C)O
InChI InChI=1S/C52H95N3O14/c1-31(16-14-12-10-11-13-15-23-55-51(53)54-8)24-35(5)49-34(4)18-21-42(59)36(6)44(61)27-39(57)25-38(56)26-40-28-46(63)50(66)52(67-9,69-40)30-47(64)33(3)17-20-41(58)37(7)45(62)29-43(60)32(2)19-22-48(65)68-49/h10-11,18-19,21-22,31-47,49-50,56-64,66H,12-17,20,23-30H2,1-9H3,(H3,53,54,55)/b11-10+,21-18+,22-19+/t31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42+,43+,44-,45-,46-,47+,49-,50-,52+/m0/s1
InChI Key ZKQAGHSYEYKUBI-SJJLUNCTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H95N3O14
Molecular Weight 986.30 g/mol
Exact Mass 985.68140471 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 15
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(E,9S,11S)-11-[(1R,3R,5R,7S,8R,9R,10E,12R,13R,16E,18R,19R,21S,22R,23S,26S,27R,29R,30S,31S)-3,5,7,9,19,21,23,27,30,31-decahydroxy-29-methoxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl]-9-methyldodec-4-enyl]-2-methylguanidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7751 77.51%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4942 49.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8109 81.09%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9760 97.60%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.8711 87.11%
CYP3A4 substrate + 0.7349 73.49%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.9573 95.73%
CYP2C9 inhibition - 0.8545 85.45%
CYP2C19 inhibition - 0.8308 83.08%
CYP2D6 inhibition - 0.8758 87.58%
CYP1A2 inhibition - 0.8532 85.32%
CYP2C8 inhibition + 0.7225 72.25%
CYP inhibitory promiscuity - 0.9923 99.23%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7355 73.55%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.6228 62.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7677 76.77%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.7971 79.71%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8313 83.13%
Acute Oral Toxicity (c) III 0.5675 56.75%
Estrogen receptor binding + 0.8209 82.09%
Androgen receptor binding + 0.6634 66.34%
Thyroid receptor binding + 0.5698 56.98%
Glucocorticoid receptor binding + 0.7692 76.92%
Aromatase binding + 0.5460 54.60%
PPAR gamma + 0.8276 82.76%
Honey bee toxicity - 0.6462 64.62%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.5734 57.34%

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 99.77% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.43% 96.38%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.13% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.00% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.93% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.55% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.76% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.86% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.60% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.44% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.86% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.50% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.48% 91.03%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.66% 97.31%
CHEMBL3401 O75469 Pregnane X receptor 88.55% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.36% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.95% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 87.40% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.31% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.11% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.43% 94.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.03% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.71% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 83.59% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.30% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.22% 96.47%
CHEMBL3891 P07384 Calpain 1 82.95% 93.04%
CHEMBL5646 Q6L5J4 FML2_HUMAN 82.91% 100.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.55% 88.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.30% 93.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.29% 96.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.15% 96.00%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 81.67% 88.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.39% 86.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.29% 92.32%
CHEMBL3820 P35557 Hexokinase type IV 81.25% 91.96%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.05% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.79% 97.14%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.67% 96.00%

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 162996071
LOTUS LTS0189732
wikiData Q105378653