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Methyl 5-(9-hydroxy-10-methoxycarbonyl-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraen-8-yl)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2(7),3,5,13-tetraene-8-carboxylate

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 0c97ddf9-2756-4686-abf9-8c1b8d2b18ec
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name methyl 5-(9-hydroxy-10-methoxycarbonyl-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraen-8-yl)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2(7),3,5,13-tetraene-8-carboxylate
SMILES (Canonical) COC(=O)C12CCC3(C1)C=CCN4C3C5(C2(N(C6=CC=CC=C65)C7=CC8=C(C=C7)C91CCN2CC=CC22CCC9(N8C(=O)OC)C(C2)C(=O)O1)O)CC4
SMILES (Isomeric) COC(=O)C12CCC3(C1)C=CCN4C3C5(C2(N(C6=CC=CC=C65)C7=CC8=C(C=C7)C91CCN2CC=CC22CCC9(N8C(=O)OC)C(C2)C(=O)O1)O)CC4
InChI InChI=1S/C42H44N4O7/c1-51-34(48)38-15-13-36(25-38)11-5-19-43-21-17-39(33(36)43)27-7-3-4-8-30(27)45(42(38,39)50)26-9-10-28-31(23-26)46(35(49)52-2)40-16-14-37-12-6-20-44(37)22-18-41(28,40)53-32(47)29(40)24-37/h3-12,23,29,33,50H,13-22,24-25H2,1-2H3
InChI Key IOZSEOAEULJLFC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H44N4O7
Molecular Weight 716.80 g/mol
Exact Mass 716.32099976 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.64
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 5-(9-hydroxy-10-methoxycarbonyl-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraen-8-yl)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2(7),3,5,13-tetraene-8-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9101 91.01%
Caco-2 - 0.7887 78.87%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6097 60.97%
OATP2B1 inhibitior - 0.7293 72.93%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8559 85.59%
P-glycoprotein substrate + 0.7772 77.72%
CYP3A4 substrate + 0.7348 73.48%
CYP2C9 substrate - 0.8048 80.48%
CYP2D6 substrate - 0.7521 75.21%
CYP3A4 inhibition - 0.6641 66.41%
CYP2C9 inhibition - 0.7671 76.71%
CYP2C19 inhibition - 0.6664 66.64%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.8684 86.84%
CYP2C8 inhibition + 0.7674 76.74%
CYP inhibitory promiscuity - 0.8935 89.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5727 57.27%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.7988 79.88%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6962 69.62%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5940 59.40%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7008 70.08%
Acute Oral Toxicity (c) III 0.5747 57.47%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.7832 78.32%
Thyroid receptor binding + 0.6460 64.60%
Glucocorticoid receptor binding + 0.8050 80.50%
Aromatase binding + 0.5423 54.23%
PPAR gamma + 0.7037 70.37%
Honey bee toxicity - 0.7494 74.94%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9806 98.06%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.67% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.04% 98.95%
CHEMBL4208 P20618 Proteasome component C5 93.85% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.50% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.17% 99.23%
CHEMBL5028 O14672 ADAM10 89.99% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 89.08% 91.19%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 86.93% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.48% 89.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.30% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.72% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.59% 82.69%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.31% 100.00%
CHEMBL2535 P11166 Glucose transporter 84.83% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.39% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.94% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.27% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.80% 93.03%

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.
Kopsia tenuis

Cross-Links

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PubChem 163055277
LOTUS LTS0003336
wikiData Q105117008