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Hydroxyikarugamycin A

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 2383353a-e868-447e-8a6c-c693e617c5fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name (3E,5S,7R,8R,10R,11R,12R,13S,14S,15R,16S,18Z,24S,25S)-2,13,14,24-tetrahydroxy-11-[(1R)-1-methoxyethyl]-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,18-triene-20,27,28-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N2O8/c1-13-11-17-18-12-15-7-8-19(33)25-27(36)26(32-30(25)39)20(34)9-10-31-21(35)6-4-5-16(15)23(18)28(37)29(38)24(17)22(13)14(2)40-3/h4,6-8,13-18,20,22-24,26,28-29,33-34,37-38H,5,9-12H2,1-3H3,(H,31,35)(H,32,39)/b6-4-,8-7+,25-19?/t13-,14-,15-,16+,17-,18-,20+,22+,23-,24-,26+,28+,29+/m1/s1
InChI Key FIXAZGJDYCUWPO-PCLXVHORSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N2O8
Molecular Weight 558.70 g/mol
Exact Mass 558.29411630 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hydroxyikarugamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8870 88.70%
Caco-2 - 0.8909 89.09%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7821 78.21%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8540 85.40%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior - 0.6935 69.35%
P-glycoprotein inhibitior - 0.4851 48.51%
P-glycoprotein substrate + 0.7552 75.52%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.9665 96.65%
CYP2C9 inhibition - 0.8808 88.08%
CYP2C19 inhibition - 0.9070 90.70%
CYP2D6 inhibition - 0.9329 93.29%
CYP1A2 inhibition - 0.8617 86.17%
CYP2C8 inhibition + 0.5199 51.99%
CYP inhibitory promiscuity - 0.9686 96.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5368 53.68%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9543 95.43%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4015 40.15%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8636 86.36%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7153 71.53%
Acute Oral Toxicity (c) III 0.5651 56.51%
Estrogen receptor binding + 0.7394 73.94%
Androgen receptor binding + 0.7142 71.42%
Thyroid receptor binding - 0.5457 54.57%
Glucocorticoid receptor binding + 0.6112 61.12%
Aromatase binding + 0.5645 56.45%
PPAR gamma + 0.6075 60.75%
Honey bee toxicity - 0.7214 72.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.5877 58.77%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 97.53% 94.75%
CHEMBL2581 P07339 Cathepsin D 97.24% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.00% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.44% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.22% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.07% 96.21%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.24% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.05% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.75% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.44% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.79% 82.69%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.75% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.12% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.91% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.64% 96.77%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.23% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.84% 94.00%
CHEMBL1871 P10275 Androgen Receptor 83.18% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.88% 97.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.74% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.96% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.88% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 80.71% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.64% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.29% 99.15%

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 139590314
LOTUS LTS0117976
wikiData Q104995913