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2,3-dihydroxy-3-(2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl)-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]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 c162f6ad-0956-450d-b637-26b7925aa473
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name 2,3-dihydroxy-3-(2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl)-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]propanamide
SMILES (Canonical) CC1C(OC(=O)CC(N1)C(C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O)O)(C)O
SMILES (Isomeric) CC1C(OC(=O)CC(N1)C(C(C(=O)NC(CC(C)C)C2CC3=C(C(=CC=C3)O)C(=O)O2)O)O)(C)O
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)21(30)20(29)15-10-18(28)35-24(4,33)12(3)25-15/h5-7,11-12,14-15,17,20-21,25,27,29-30,33H,8-10H2,1-4H3,(H,26,31)
InChI Key VWEGLEKHUIRPCH-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 1.20
Atomic LogP (AlogP) -0.27
H-Bond Acceptor 10
H-Bond Donor 6
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-3-(2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl)-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6487 64.87%
Caco-2 - 0.8369 83.69%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4246 42.46%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8478 84.78%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.9817 98.17%
BSEP inhibitior - 0.5959 59.59%
P-glycoprotein inhibitior - 0.4779 47.79%
P-glycoprotein substrate + 0.7852 78.52%
CYP3A4 substrate + 0.6872 68.72%
CYP2C9 substrate + 0.5732 57.32%
CYP2D6 substrate - 0.7996 79.96%
CYP3A4 inhibition - 0.8903 89.03%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8794 87.94%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.8470 84.70%
CYP2C8 inhibition - 0.5919 59.19%
CYP inhibitory promiscuity - 0.9215 92.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5468 54.68%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9610 96.10%
Skin irritation - 0.7922 79.22%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4610 46.10%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5904 59.04%
Acute Oral Toxicity (c) III 0.5290 52.90%
Estrogen receptor binding + 0.7056 70.56%
Androgen receptor binding + 0.6800 68.00%
Thyroid receptor binding + 0.6091 60.91%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.5899 58.99%
PPAR gamma + 0.6907 69.07%
Honey bee toxicity - 0.8599 85.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8176 81.76%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.66% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.90% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.06% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.90% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.83% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 93.51% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.26% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.82% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.53% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.28% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.39% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.24% 89.00%
CHEMBL5028 O14672 ADAM10 85.82% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.53% 93.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.02% 94.80%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.97% 98.05%
CHEMBL2996 Q05655 Protein kinase C delta 83.97% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 82.86% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 82.03% 94.75%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.83% 80.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.63% 90.71%
CHEMBL2535 P11166 Glucose transporter 81.16% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.79% 88.56%
CHEMBL236 P41143 Delta opioid receptor 80.75% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.47% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.32% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.30% 96.21%

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 73031867
LOTUS LTS0092378
wikiData Q104199839