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2-amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid

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 1f2aa96f-aa39-4cad-8961-5bd85885efac
Taxonomy Organoheterocyclic compounds > Benzoxazines > Phenoxazines
IUPAC Name 2-amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H32N6O9S2/c1-37(55-3)35(52)45-34-38(19-16-41-20-11-7-5-9-17(19)20,33(51)39(45,56-4)36(53)43(37)2)18-10-6-8-12-21(18)44(34)22-13-14-24-29(26(22)31(47)48)42-30-25(54-24)15-23(46)28(40)27(30)32(49)50/h5-16,33-34,41,51H,40H2,1-4H3,(H,47,48)(H,49,50)
InChI Key JAFMWNYBHBAYHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H32N6O9S2
Molecular Weight 792.80 g/mol
Exact Mass 792.16721897 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-8-[8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5806 58.06%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.4026 40.26%
OATP2B1 inhibitior - 0.5700 57.00%
OATP1B1 inhibitior + 0.8547 85.47%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9771 97.71%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate + 0.7319 73.19%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 0.7940 79.40%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.8362 83.62%
CYP2C9 inhibition - 0.5633 56.33%
CYP2C19 inhibition - 0.6540 65.40%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition - 0.7788 77.88%
CYP2C8 inhibition + 0.7722 77.22%
CYP inhibitory promiscuity - 0.8996 89.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5182 51.82%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6631 66.31%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8690 86.90%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8212 82.12%
Acute Oral Toxicity (c) III 0.5992 59.92%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.7896 78.96%
Thyroid receptor binding + 0.6869 68.69%
Glucocorticoid receptor binding + 0.7393 73.93%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.7591 75.91%
Honey bee toxicity - 0.7325 73.25%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8550 85.50%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.70% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.16% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.20% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.35% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.83% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.69% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.28% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.05% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.88% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.89% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.91% 83.57%
CHEMBL2535 P11166 Glucose transporter 84.75% 98.75%
CHEMBL1914 P06276 Butyrylcholinesterase 83.97% 95.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.55% 83.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.43% 94.45%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.42% 88.84%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.62% 96.39%
CHEMBL4530 P00488 Coagulation factor XIII 81.41% 96.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.88% 95.62%

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 74951155
LOTUS LTS0104447
wikiData Q104169315