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[(2S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 7-benzoyl-5-(3-methylbut-2-enyl)-10H-phenazine-1-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 c65e7ffc-51f2-421c-9c9f-b5219c8c8fef
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives
IUPAC Name [(2S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 7-benzoyl-5-(3-methylbut-2-enyl)-10H-phenazine-1-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC(=O)C2=C3C(=CC=C2)N(C4=C(N3)C=CC(=C4)C(=O)C5=CC=CC=C5)CC=C(C)C)O)O)O
SMILES (Isomeric) C[C@H]1C(C(C([C@@H](O1)OC(=O)C2=C3C(=CC=C2)N(C4=C(N3)C=CC(=C4)C(=O)C5=CC=CC=C5)CC=C(C)C)O)O)O
InChI InChI=1S/C31H32N2O7/c1-17(2)14-15-33-23-11-7-10-21(30(38)40-31-29(37)28(36)26(34)18(3)39-31)25(23)32-22-13-12-20(16-24(22)33)27(35)19-8-5-4-6-9-19/h4-14,16,18,26,28-29,31-32,34,36-37H,15H2,1-3H3/t18-,26?,28?,29?,31-/m0/s1
InChI Key RUHDXYLYIPBNAE-FIOVPPJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H32N2O7
Molecular Weight 544.60 g/mol
Exact Mass 544.22095136 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 7-benzoyl-5-(3-methylbut-2-enyl)-10H-phenazine-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6955 69.55%
Caco-2 - 0.8102 81.02%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3794 37.94%
OATP2B1 inhibitior - 0.8523 85.23%
OATP1B1 inhibitior + 0.8891 88.91%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.7711 77.11%
P-glycoprotein substrate - 0.5148 51.48%
CYP3A4 substrate + 0.6295 62.95%
CYP2C9 substrate + 0.7961 79.61%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.9184 91.84%
CYP2C9 inhibition - 0.8299 82.99%
CYP2C19 inhibition - 0.7587 75.87%
CYP2D6 inhibition - 0.8367 83.67%
CYP1A2 inhibition - 0.6645 66.45%
CYP2C8 inhibition + 0.7426 74.26%
CYP inhibitory promiscuity - 0.8092 80.92%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4644 46.44%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.7768 77.68%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4216 42.16%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8609 86.09%
Acute Oral Toxicity (c) III 0.6493 64.93%
Estrogen receptor binding + 0.7496 74.96%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding + 0.5584 55.84%
Glucocorticoid receptor binding + 0.7651 76.51%
Aromatase binding - 0.5595 55.95%
PPAR gamma + 0.7717 77.17%
Honey bee toxicity - 0.8250 82.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9847 98.47%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.78% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.76% 90.17%
CHEMBL2535 P11166 Glucose transporter 94.33% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.08% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.37% 94.73%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.37% 94.62%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 86.54% 85.83%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.94% 81.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.43% 97.36%
CHEMBL4208 P20618 Proteasome component C5 85.22% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.28% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.28% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.89% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.62% 99.17%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.60% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.44% 99.23%
CHEMBL5028 O14672 ADAM10 82.11% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.87% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.29% 95.89%

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 139583643
LOTUS LTS0149298
wikiData Q75064933