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15,19-Dimethyl-6,6-dioxo-22-oxa-6lambda6-thia-9-azapentacyclo[12.9.0.03,12.05,10.015,20]tricosa-1(14),2,5(10),12,18,20-hexaene-4,11,23-trione;15,19-dimethyl-9,9-dioxo-22-oxa-9lambda6-thia-6-azapentacyclo[12.9.0.03,12.05,10.015,20]tricosa-1(14),2,5(10),12,18,20-hexaene-4,11,23-trione

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 dac99e48-47fa-4ef7-9797-85b7768a8d76
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name 15,19-dimethyl-6,6-dioxo-22-oxa-6lambda6-thia-9-azapentacyclo[12.9.0.03,12.05,10.015,20]tricosa-1(14),2,5(10),12,18,20-hexaene-4,11,23-trione;15,19-dimethyl-9,9-dioxo-22-oxa-9lambda6-thia-6-azapentacyclo[12.9.0.03,12.05,10.015,20]tricosa-1(14),2,5(10),12,18,20-hexaene-4,11,23-trione
SMILES (Canonical) CC1=CCCC2(C1=COC(=O)C3=C2C=C4C(=C3)C(=O)C5=C(C4=O)S(=O)(=O)CCN5)C.CC1=CCCC2(C1=COC(=O)C3=C2C=C4C(=C3)C(=O)C5=C(C4=O)NCCS5(=O)=O)C
SMILES (Isomeric) CC1=CCCC2(C1=COC(=O)C3=C2C=C4C(=C3)C(=O)C5=C(C4=O)S(=O)(=O)CCN5)C.CC1=CCCC2(C1=COC(=O)C3=C2C=C4C(=C3)C(=O)C5=C(C4=O)NCCS5(=O)=O)C
InChI InChI=1S/2C22H19NO6S/c1-11-4-3-5-22(2)15-9-13-12(8-14(15)21(26)29-10-16(11)22)19(25)20-17(18(13)24)23-6-7-30(20,27)28;1-11-4-3-5-22(2)15-9-13-12(8-14(15)21(26)29-10-16(11)22)18(24)17-20(19(13)25)30(27,28)7-6-23-17/h2*4,8-10,23H,3,5-7H2,1-2H3
InChI Key FCOKAIVHOQFTCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H38N2O12S2
Molecular Weight 850.90 g/mol
Exact Mass 850.18661700 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 4.69
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15,19-Dimethyl-6,6-dioxo-22-oxa-6lambda6-thia-9-azapentacyclo[12.9.0.03,12.05,10.015,20]tricosa-1(14),2,5(10),12,18,20-hexaene-4,11,23-trione;15,19-dimethyl-9,9-dioxo-22-oxa-9lambda6-thia-6-azapentacyclo[12.9.0.03,12.05,10.015,20]tricosa-1(14),2,5(10),12,18,20-hexaene-4,11,23-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9296 92.96%
Caco-2 - 0.8151 81.51%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4901 49.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9855 98.55%
P-glycoprotein inhibitior + 0.8177 81.77%
P-glycoprotein substrate - 0.5769 57.69%
CYP3A4 substrate + 0.6261 62.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.5850 58.50%
CYP2C9 inhibition - 0.6638 66.38%
CYP2C19 inhibition - 0.6354 63.54%
CYP2D6 inhibition - 0.8328 83.28%
CYP1A2 inhibition - 0.6639 66.39%
CYP2C8 inhibition - 0.5890 58.90%
CYP inhibitory promiscuity - 0.7431 74.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5505 55.05%
Eye corrosion - 0.9779 97.79%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7548 75.48%
Skin corrosion - 0.9105 91.05%
Ames mutagenesis + 0.5536 55.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5403 54.03%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5550 55.50%
skin sensitisation - 0.8232 82.32%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6230 62.30%
Acute Oral Toxicity (c) III 0.5923 59.23%
Estrogen receptor binding + 0.6489 64.89%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.5537 55.37%
Glucocorticoid receptor binding + 0.7778 77.78%
Aromatase binding + 0.5647 56.47%
PPAR gamma + 0.6679 66.79%
Honey bee toxicity - 0.8335 83.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9552 95.52%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.72% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 94.83% 94.75%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.99% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 91.34% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.93% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.57% 93.99%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.89% 96.21%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.69% 85.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.35% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.34% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.04% 96.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.34% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.68% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.42% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.93% 96.39%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.43% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.95% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.61% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.54% 97.25%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.51% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.16% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.14% 91.71%

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 163193614
LOTUS LTS0242963
wikiData Q104993251