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2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(5-oxopyrrolidin-2-yl)propanamide

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 7358b57c-291d-4dd3-abd8-10f55bbacdb2
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name 2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(5-oxopyrrolidin-2-yl)propanamide
SMILES (Canonical) CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C3CCC(=O)N3)O)O
SMILES (Isomeric) CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C3CCC(=O)N3)O)O
InChI InChI=1S/C21H28N2O7/c1-10(2)8-13(15-9-11-4-3-5-14(24)17(11)21(29)30-15)23-20(28)19(27)18(26)12-6-7-16(25)22-12/h3-5,10,12-13,15,18-19,24,26-27H,6-9H2,1-2H3,(H,22,25)(H,23,28)
InChI Key CCOHPHRFRLRTHQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28N2O7
Molecular Weight 420.50 g/mol
Exact Mass 420.18965124 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.01
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(5-oxopyrrolidin-2-yl)propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7082 70.82%
Caco-2 - 0.7456 74.56%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7157 71.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8753 87.53%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.8889 88.89%
BSEP inhibitior - 0.6319 63.19%
P-glycoprotein inhibitior - 0.5498 54.98%
P-glycoprotein substrate + 0.7645 76.45%
CYP3A4 substrate + 0.6443 64.43%
CYP2C9 substrate + 0.6056 60.56%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.9630 96.30%
CYP2C9 inhibition - 0.8752 87.52%
CYP2C19 inhibition - 0.8187 81.87%
CYP2D6 inhibition - 0.8888 88.88%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition - 0.6785 67.85%
CYP inhibitory promiscuity - 0.8718 87.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5393 53.93%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9716 97.16%
Skin irritation - 0.8103 81.03%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5930 59.30%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5693 56.93%
skin sensitisation - 0.8566 85.66%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7704 77.04%
Acute Oral Toxicity (c) III 0.6480 64.80%
Estrogen receptor binding + 0.6916 69.16%
Androgen receptor binding + 0.5763 57.63%
Thyroid receptor binding + 0.5774 57.74%
Glucocorticoid receptor binding + 0.6154 61.54%
Aromatase binding - 0.5360 53.60%
PPAR gamma + 0.6738 67.38%
Honey bee toxicity - 0.9176 91.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.6637 66.37%

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 99.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.21% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.07% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.75% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.55% 85.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.36% 83.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.15% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.44% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.45% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.11% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.25% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.82% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.42% 100.00%
CHEMBL5028 O14672 ADAM10 83.83% 97.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.59% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.52% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.22% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 83.17% 94.73%
CHEMBL2535 P11166 Glucose transporter 83.07% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.91% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.63% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.38% 90.08%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.36% 95.56%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.41% 80.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.22% 96.38%

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 163062108
LOTUS LTS0162803
wikiData Q105102247