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Isocoumarindole 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 609adad5-0b52-41aa-b262-7e2d3027f0bf
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4R,7S,9S)-9-[(1S)-3-chloro-1-(6,8-dimethoxy-1-oxoisochromen-3-yl)-2-oxopropyl]-5-methyl-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H34ClN3O7/c1-16(2)10-21-29(39)36-22(28(38)35(21)3)14-32(19-8-6-7-9-20(19)34-31(32)36)27(23(37)15-33)25-12-17-11-18(41-4)13-24(42-5)26(17)30(40)43-25/h6-9,11-13,16,21-22,27,31,34H,10,14-15H2,1-5H3/t21-,22+,27-,31-,32-/m1/s1
InChI Key YBUHYFWQPAYXRC-KEMSNAIFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34ClN3O7
Molecular Weight 608.10 g/mol
Exact Mass 607.2085281 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Isocoumarindole A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.7391 73.91%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.7270 72.70%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8656 86.56%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9793 97.93%
P-glycoprotein inhibitior + 0.8537 85.37%
P-glycoprotein substrate + 0.7800 78.00%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate + 0.6246 62.46%
CYP2D6 substrate - 0.8566 85.66%
CYP3A4 inhibition - 0.7279 72.79%
CYP2C9 inhibition - 0.5164 51.64%
CYP2C19 inhibition + 0.6768 67.68%
CYP2D6 inhibition - 0.8370 83.70%
CYP1A2 inhibition - 0.6228 62.28%
CYP2C8 inhibition + 0.6059 60.59%
CYP inhibitory promiscuity + 0.6178 61.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5903 59.03%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9489 94.89%
Skin irritation - 0.8011 80.11%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7853 78.53%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5305 53.05%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5635 56.35%
Acute Oral Toxicity (c) III 0.5464 54.64%
Estrogen receptor binding + 0.7651 76.51%
Androgen receptor binding + 0.8068 80.68%
Thyroid receptor binding + 0.6384 63.84%
Glucocorticoid receptor binding + 0.7767 77.67%
Aromatase binding + 0.5785 57.85%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.8026 80.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9785 97.85%

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 98.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.11% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL4208 P20618 Proteasome component C5 94.99% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.19% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.87% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.80% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 89.67% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.11% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.09% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.52% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.23% 97.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.03% 85.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.61% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.94% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.96% 99.23%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.64% 89.44%
CHEMBL2535 P11166 Glucose transporter 83.50% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.36% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.35% 99.15%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.23% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.15% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 83.12% 92.97%
CHEMBL4531 P17931 Galectin-3 82.99% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.78% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.67% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.14% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.12% 99.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.11% 96.67%
CHEMBL204 P00734 Thrombin 80.57% 96.01%
CHEMBL5028 O14672 ADAM10 80.53% 97.50%

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 146683159
LOTUS LTS0052676
wikiData Q105346059