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Naquihexcin E

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 5dbe137d-2c34-4765-8e6b-aee70a9ef96d
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (2R,3S,4R)-2-[2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES (Canonical) CC1C2(C(=O)C3=C(C=CC=C3O)C(=O)C2(CC(O1)CC(=O)OC)SC45CC(OC(C4(C(=O)C6=C(C5=O)C=CC=C6O)O)C)CC(=O)OC7C(C(C=C(O7)C(=O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@]2(C(=O)C3=C(C=CC=C3O)C(=O)[C@@]2(C[C@@H](O1)CC(=O)OC)S[C@@]45C[C@@H](O[C@H]([C@]4(C(=O)C6=C(C5=O)C=CC=C6O)O)C)CC(=O)O[C@@H]7[C@H]([C@@H](C=C(O7)C(=O)O)O)O)O
InChI InChI=1S/C39H38O19S/c1-15-38(52)32(48)27-19(6-4-8-21(27)40)30(46)36(38,13-17(55-15)10-25(43)54-3)59-37-14-18(11-26(44)58-35-29(45)23(42)12-24(57-35)34(50)51)56-16(2)39(37,53)33(49)28-20(31(37)47)7-5-9-22(28)41/h4-9,12,15-18,23,29,35,40-42,45,52-53H,10-11,13-14H2,1-3H3,(H,50,51)/t15-,16-,17-,18-,23+,29-,35+,36+,37+,38+,39+/m0/s1
InChI Key RHPGLEBMYYUIMS-HVTYIPSXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H38O19S
Molecular Weight 842.80 g/mol
Exact Mass 842.17280015 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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CHEMBL4561267
(2R,3S,4R)-2-[2-[(1S,3S,4aS,10aR)-4a-[[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxo-ethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2D Structure

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2D Structure of Naquihexcin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9172 91.72%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5584 55.84%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.8193 81.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9195 91.95%
P-glycoprotein inhibitior + 0.7574 75.74%
P-glycoprotein substrate + 0.7204 72.04%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 0.6052 60.52%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.9267 92.67%
CYP2C9 inhibition - 0.8833 88.33%
CYP2C19 inhibition - 0.7555 75.55%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.7342 73.42%
CYP2C8 inhibition + 0.6008 60.08%
CYP inhibitory promiscuity - 0.8318 83.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6437 64.37%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7669 76.69%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6945 69.45%
Micronuclear + 0.5559 55.59%
Hepatotoxicity - 0.5237 52.37%
skin sensitisation - 0.8202 82.02%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7351 73.51%
Acute Oral Toxicity (c) III 0.4511 45.11%
Estrogen receptor binding + 0.8530 85.30%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding + 0.6175 61.75%
Glucocorticoid receptor binding + 0.7451 74.51%
Aromatase binding + 0.6378 63.78%
PPAR gamma + 0.7773 77.73%
Honey bee toxicity - 0.8283 82.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9957 99.57%

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 98.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.98% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.34% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.47% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.77% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.71% 99.23%
CHEMBL4208 P20618 Proteasome component C5 87.24% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.36% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.79% 89.00%
CHEMBL2535 P11166 Glucose transporter 84.32% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.45% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.35% 91.07%
CHEMBL5028 O14672 ADAM10 82.63% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.32% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 81.73% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.52% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.63% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.30% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.14% 95.50%

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 145721036
LOTUS LTS0064859
wikiData Q105236569