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CID 197223

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 493e54e1-6fba-4e59-acc7-5d8b1b01c6c1
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
IUPAC Name 2-hydroxy-4-[7-hydroxy-2-[(4S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-5-[(1S)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-4-methoxy-5-methyloxolan-2-yl]-2,3,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H70O15/c1-13-32(48)41(7)19-24(4)37(59-41)31-15-23(3)38(55-31)44(10)34(54-12)18-35(58-44)43(9)25(5)20-45(60-43)21-29(47)26(6)30(57-45)17-33(42(8,52)40(50)51)56-39(49)36-22(2)14-27(53-11)16-28(36)46/h14,16,23-26,29-35,37-38,46-48,52H,13,15,17-21H2,1-12H3,(H,50,51)/t23-,24-,25?,26?,29?,30?,31+,32-,33?,34-,35?,37-,38+,41-,42?,43?,44-,45?/m0/s1
InChI Key SGLQOFJJLQBZBE-MSFHLGAUSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70O15
Molecular Weight 851.00 g/mol
Exact Mass 850.47147152 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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LS-52659
GTPL11002
BRN6263205
LS52659
BRN-6263205
2-hydroxy-4-[7-hydroxy-2-[(4S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-5-[(1S)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-4-methoxy-5-methyloxolan-2-yl]-2,3,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methylbutanoic acid
Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-3-O-demethyl-21,24-epoxy-25-ethyl-2-hydroxy-3-O-(2-hydroxy-4-methoxy-6-methylbenzoyl)-15-methoxy-16-methyl-, (15S,24S,25R)-

2D Structure

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2D Structure of CID 197223

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9407 94.07%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7534 75.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior - 0.2838 28.38%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9484 94.84%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate + 0.7600 76.00%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.6480 64.80%
CYP2C9 inhibition - 0.8391 83.91%
CYP2C19 inhibition - 0.8394 83.94%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.8200 82.00%
CYP2C8 inhibition + 0.8289 82.89%
CYP inhibitory promiscuity - 0.9371 93.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5509 55.09%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.7421 74.21%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4275 42.75%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5701 57.01%
skin sensitisation - 0.8846 88.46%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8771 87.71%
Acute Oral Toxicity (c) II 0.5839 58.39%
Estrogen receptor binding + 0.7997 79.97%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.5202 52.02%
Glucocorticoid receptor binding + 0.8380 83.80%
Aromatase binding + 0.7291 72.91%
PPAR gamma + 0.8064 80.64%
Honey bee toxicity - 0.6555 65.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9917 99.17%

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 99.98% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.63% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.10% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.65% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 95.33% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.73% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.71% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.68% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.84% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.54% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.68% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.89% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.69% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.63% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.50% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.04% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.88% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.54% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.52% 96.95%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.32% 94.97%
CHEMBL340 P08684 Cytochrome P450 3A4 83.47% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.04% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.55% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.15% 99.23%
CHEMBL2535 P11166 Glucose transporter 80.76% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.63% 96.61%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.42% 97.21%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.31% 90.24%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.15% 89.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 197223
LOTUS LTS0253042
wikiData Q105252395