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2-[6-Hydroxy-2-[1-hydroxy-2-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-2-oxoethyl]-5,6-dimethylmorpholin-3-yl]acetic acid

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 66042e47-7055-49a7-ab9d-9d1b8c30fd65
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name 2-[6-hydroxy-2-[1-hydroxy-2-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-2-oxoethyl]-5,6-dimethylmorpholin-3-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)20(30)21-15(10-18(28)29)25-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,25,27,30,33H,8-10H2,1-4H3,(H,26,31)(H,28,29)
InChI Key AGFNOCSXEIUTSA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34N2O9
Molecular Weight 494.50 g/mol
Exact Mass 494.22643067 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 0.29
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-Hydroxy-2-[1-hydroxy-2-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-2-oxoethyl]-5,6-dimethylmorpholin-3-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6032 60.32%
Caco-2 - 0.8195 81.95%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4822 48.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8842 88.42%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9817 98.17%
BSEP inhibitior + 0.6302 63.02%
P-glycoprotein inhibitior - 0.4747 47.47%
P-glycoprotein substrate + 0.8286 82.86%
CYP3A4 substrate + 0.6796 67.96%
CYP2C9 substrate + 0.5882 58.82%
CYP2D6 substrate - 0.8256 82.56%
CYP3A4 inhibition - 0.9066 90.66%
CYP2C9 inhibition - 0.9137 91.37%
CYP2C19 inhibition - 0.8977 89.77%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8527 85.27%
CYP2C8 inhibition - 0.6635 66.35%
CYP inhibitory promiscuity - 0.9164 91.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5215 52.15%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9537 95.37%
Skin irritation - 0.7978 79.78%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6028 60.28%
Human Ether-a-go-go-Related Gene inhibition - 0.6473 64.73%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5642 56.42%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8396 83.96%
Acute Oral Toxicity (c) III 0.5398 53.98%
Estrogen receptor binding + 0.8414 84.14%
Androgen receptor binding + 0.7071 70.71%
Thyroid receptor binding + 0.6169 61.69%
Glucocorticoid receptor binding + 0.6972 69.72%
Aromatase binding + 0.6258 62.58%
PPAR gamma + 0.7802 78.02%
Honey bee toxicity - 0.8544 85.44%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.7967 79.67%

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
CHEMBL2581 P07339 Cathepsin D 99.25% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.32% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.70% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.23% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.05% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.44% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.92% 99.15%
CHEMBL221 P23219 Cyclooxygenase-1 91.28% 90.17%
CHEMBL5028 O14672 ADAM10 90.29% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.29% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.36% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.11% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.76% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.35% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.13% 90.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.63% 83.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.30% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.14% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.68% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.38% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.21% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.06% 90.71%

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 162850508
LOTUS LTS0049506
wikiData Q105095079