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4,13-Dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4a,8,9-tetrahydro-1aH,7H,12H-8,11a-(azenometheno)[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazin-7-one

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 e306341c-582b-48e5-b15a-960f9715e8a3
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 8-hydroxy-14-(3-hydroxy-4,5-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H20N2O8S2/c1-27-11-6-8(5-10(24)14(11)28-2)15-13-17(25)22-20(32-31-15,18(26)21-13)7-19-12(29-19)4-3-9(23)16(19)30-22/h3-6,9,12-13,15-16,23-24H,7H2,1-2H3,(H,21,26)
InChI Key FPZAVHZKGPHZDB-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20N2O8S2
Molecular Weight 480.50 g/mol
Exact Mass 480.06610795 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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AKOS030213197
4,13-Dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4a,8,9-tetrahydro-1aH,7H,12H-8,11a-(azenometheno)[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazin-7-one

2D Structure

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2D Structure of 4,13-Dihydroxy-9-(3-hydroxy-4,5-dimethoxyphenyl)-4,4a,8,9-tetrahydro-1aH,7H,12H-8,11a-(azenometheno)[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazin-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8852 88.52%
Caco-2 - 0.7740 77.40%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5506 55.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8735 87.35%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.5919 59.19%
P-glycoprotein inhibitior - 0.5366 53.66%
P-glycoprotein substrate + 0.5569 55.69%
CYP3A4 substrate + 0.6706 67.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8092 80.92%
CYP3A4 inhibition + 0.7276 72.76%
CYP2C9 inhibition - 0.6392 63.92%
CYP2C19 inhibition - 0.5820 58.20%
CYP2D6 inhibition - 0.8639 86.39%
CYP1A2 inhibition - 0.6765 67.65%
CYP2C8 inhibition + 0.5220 52.20%
CYP inhibitory promiscuity - 0.5623 56.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5416 54.16%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9591 95.91%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3736 37.36%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7225 72.25%
Acute Oral Toxicity (c) III 0.5503 55.03%
Estrogen receptor binding + 0.6878 68.78%
Androgen receptor binding + 0.6976 69.76%
Thyroid receptor binding + 0.6245 62.45%
Glucocorticoid receptor binding + 0.6760 67.60%
Aromatase binding - 0.5854 58.54%
PPAR gamma + 0.7166 71.66%
Honey bee toxicity - 0.7456 74.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8892 88.92%

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 99.69% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 96.55% 96.76%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.18% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.10% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.93% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.52% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.65% 99.23%
CHEMBL4208 P20618 Proteasome component C5 87.58% 90.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.57% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.86% 97.14%
CHEMBL4302 P08183 P-glycoprotein 1 86.77% 92.98%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.84% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.11% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.60% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.37% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.40% 93.03%
CHEMBL2535 P11166 Glucose transporter 81.62% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.33% 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 158472
LOTUS LTS0229660
wikiData Q104999487