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Qinimycin A

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 6a3be6b4-b6fc-4df0-bfa1-b10ee0c2e343
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (2S,11S,15R,17R)-2,4-dihydroxy-17-methyl-7-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3,5,7-triene-9,13-dione
SMILES (Canonical) CC1C(CCC(O1)C2=C3C(=C(C=C2)O)C(C45C(OC6CC(=O)OC6C4(C3=O)O5)C)O)NC
SMILES (Isomeric) C[C@@H]1[C@H](CC[C@@H](O1)C2=C3C(=C(C=C2)O)[C@@H](C45[C@H](O[C@@H]6CC(=O)O[C@@H]6C4(C3=O)O5)C)O)NC
InChI InChI=1S/C23H27NO8/c1-9-12(24-3)5-7-14(29-9)11-4-6-13(25)18-17(11)19(27)23-21-15(8-16(26)31-21)30-10(2)22(23,32-23)20(18)28/h4,6,9-10,12,14-15,20-21,24-25,28H,5,7-8H2,1-3H3/t9-,10-,12+,14-,15-,20+,21+,22?,23?/m1/s1
InChI Key UCKANQZWVUWWDC-NUGHILLPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H27NO8
Molecular Weight 445.50 g/mol
Exact Mass 445.17366682 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL4062431

2D Structure

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2D Structure of Qinimycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9040 90.40%
Caco-2 - 0.7244 72.44%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.7211 72.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6861 68.61%
P-glycoprotein inhibitior - 0.5316 53.16%
P-glycoprotein substrate + 0.5922 59.22%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7907 79.07%
CYP3A4 inhibition - 0.5891 58.91%
CYP2C9 inhibition - 0.7915 79.15%
CYP2C19 inhibition - 0.7976 79.76%
CYP2D6 inhibition - 0.8696 86.96%
CYP1A2 inhibition - 0.8090 80.90%
CYP2C8 inhibition + 0.6358 63.58%
CYP inhibitory promiscuity - 0.8249 82.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5327 53.27%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9513 95.13%
Skin irritation - 0.7565 75.65%
Skin corrosion - 0.9029 90.29%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6414 64.14%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.8347 83.47%
Acute Oral Toxicity (c) III 0.4315 43.15%
Estrogen receptor binding + 0.7047 70.47%
Androgen receptor binding + 0.7275 72.75%
Thyroid receptor binding - 0.5593 55.93%
Glucocorticoid receptor binding + 0.6403 64.03%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.6054 60.54%
Honey bee toxicity - 0.7920 79.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity - 0.3923 39.23%

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 97.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.01% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.89% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.89% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.74% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.06% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 91.04% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 90.98% 83.82%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.96% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.63% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.52% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 90.48% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.31% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.69% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.61% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.48% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.83% 85.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.46% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.38% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.16% 97.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.81% 96.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.48% 97.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.42% 91.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.98% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.19% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.84% 91.49%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.71% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.45% 93.04%

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 137635972
LOTUS LTS0115373
wikiData Q105269957