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(10-Chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl) acetate

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 b58475a7-be7a-43f3-b8ed-d5d432cd46d6
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (10-chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl) acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H32ClNO6/c1-15(32)36-25(2)14-35-29-10-9-26(3)27(4)16(7-8-28(26,34)22(29)13-21(33)24(25)37-29)11-19-18-6-5-17(30)12-20(18)31-23(19)27/h5-6,12-13,16,24,31,34H,7-11,14H2,1-4H3
InChI Key TXNJCXRRMWHWPI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32ClNO6
Molecular Weight 526.00 g/mol
Exact Mass 525.1918154 g/mol
Topological Polar Surface Area (TPSA) 97.90 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.52
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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AKOS040737864

2D Structure

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2D Structure of (10-Chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.7526 75.26%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6154 61.54%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8173 81.73%
OATP1B3 inhibitior + 0.8948 89.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9722 97.22%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.6092 60.92%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.8169 81.69%
CYP2C9 inhibition - 0.7860 78.60%
CYP2C19 inhibition - 0.7900 79.00%
CYP2D6 inhibition - 0.8815 88.15%
CYP1A2 inhibition + 0.5941 59.41%
CYP2C8 inhibition + 0.7469 74.69%
CYP inhibitory promiscuity - 0.6962 69.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Danger 0.4968 49.68%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.6912 69.12%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6673 66.73%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8550 85.50%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6410 64.10%
Acute Oral Toxicity (c) III 0.6181 61.81%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.7670 76.70%
Thyroid receptor binding + 0.6475 64.75%
Glucocorticoid receptor binding + 0.8389 83.89%
Aromatase binding + 0.8408 84.08%
PPAR gamma + 0.7006 70.06%
Honey bee toxicity - 0.7484 74.84%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9952 99.52%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.92% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.17% 94.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.09% 94.80%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.58% 93.40%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.52% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.88% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.71% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.26% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.07% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.05% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.77% 85.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.70% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.98% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.65% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.34% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.03% 98.59%
CHEMBL2039 P27338 Monoamine oxidase B 85.64% 92.51%
CHEMBL1937 Q92769 Histone deacetylase 2 85.40% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.09% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.09% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.08% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 84.41% 95.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.36% 94.08%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.99% 95.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.29% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.02% 92.94%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.71% 85.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.48% 92.88%

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 129008994
LOTUS LTS0180123
wikiData Q104197923