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Methyl 2-hydroxy-9-(14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)nona-4,7-dienoate

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 877e3fdf-4ece-452b-94a3-601830b4a296
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name methyl 2-hydroxy-9-(14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)nona-4,7-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H84O17/c1-32-19-22-51-24-21-43(62-5)49(69-51)48(59)47(58)33(2)17-18-39-28-40(61-4)30-52(66-39)23-20-34(3)53(70-52)31-45(42(68-53)16-11-9-7-8-10-15-41(56)50(60)63-6)65-46(57)29-38-14-12-13-37(64-38)26-35(54)25-36(55)27-44(32)67-51/h8-11,19,22,32-45,47-49,54-56,58-59H,7,12-18,20-21,23-31H2,1-6H3
InChI Key OFDOHIDBHAVBRZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O17
Molecular Weight 993.20 g/mol
Exact Mass 992.57085121 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-hydroxy-9-(14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)nona-4,7-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5688 56.88%
Caco-2 - 0.8670 86.70%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7321 73.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7784 77.84%
OATP1B3 inhibitior + 0.8242 82.42%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.7751 77.51%
CYP3A4 substrate + 0.7540 75.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8863 88.63%
CYP3A4 inhibition - 0.7254 72.54%
CYP2C9 inhibition - 0.9084 90.84%
CYP2C19 inhibition - 0.8868 88.68%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.9271 92.71%
CYP2C8 inhibition + 0.8279 82.79%
CYP inhibitory promiscuity - 0.9737 97.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6179 61.79%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.5847 58.47%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5389 53.89%
Human Ether-a-go-go-Related Gene inhibition + 0.8289 82.89%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.9069 90.69%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6386 63.86%
Acute Oral Toxicity (c) I 0.5763 57.63%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.7363 73.63%
Thyroid receptor binding + 0.5600 56.00%
Glucocorticoid receptor binding + 0.7245 72.45%
Aromatase binding + 0.5586 55.86%
PPAR gamma + 0.7915 79.15%
Honey bee toxicity - 0.6605 66.05%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9488 94.88%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.02% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.55% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.35% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.06% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.60% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.51% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.28% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.93% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.77% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.22% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.19% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.04% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 88.80% 94.73%
CHEMBL1902 P62942 FK506-binding protein 1A 87.83% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.03% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 85.45% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.11% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.11% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.07% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.95% 97.14%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.47% 96.33%
CHEMBL5028 O14672 ADAM10 82.25% 97.50%
CHEMBL4801 P29466 Caspase-1 81.64% 96.85%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.55% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.35% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 81.22% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.72% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.55% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.06% 96.90%

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 74218337
LOTUS LTS0038271
wikiData Q105190864