Quinolidomicin A2

Details

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Internal ID 09a3d8a1-5e82-4621-aaec-55e898c12a34
Taxonomy Benzenoids > Phenols > Benzenetriols and derivatives > Hydroxyquinols and derivatives
IUPAC Name (1R,5R,7R,9R,14R,17R,19R,21Z,23Z,25E,27S,31R,33Z,35E,37R,39R,41S,44S,45S,47R,48S,49R,50E,52Z,54R,55S,56R,57S,58S,59S)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-[(1E,3E,5R,8R)-8-methoxy-5-methyl-8-(2,3,5-trihydroxy-6-methylsulfanylphenyl)octa-1,3-dienyl]-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione
SMILES (Canonical) CC1CCCCC(CC(CC(OC(=O)CC2(CC(C(C(O2)C(C(C(C=CC=C(C(C(C(CC(C(CCC(CC(CC(C=CC=CCC(CC(=O)CC(C=CC=CC=CCC(CC(CC1)O)O)O)O)O)O)O)C)O)O)C)O)C)C)O)C)C)O)O)C=CC=CC(C)CCC(C3=C(C(=CC(=C3SC)O)O)O)OC)O)O
SMILES (Isomeric) C[C@@H]1CCCC[C@H](C[C@H](C[C@@H](OC(=O)C[C@]2(C[C@@H]([C@@H]([C@H](O2)[C@@H]([C@H]([C@@H](/C=C\C=C(\[C@@H]([C@H]([C@@H](C[C@@H]([C@H](CC[C@@H](C[C@H](C[C@H](/C=C/C=C\C[C@H](CC(=O)C[C@@H](/C=C/C=C\C=C/C[C@H](C[C@@H](CC1)O)O)O)O)O)O)O)C)O)O)C)O)/C)C)O)C)C)O)O)/C=C/C=C/[C@H](C)CC[C@H](C3=C(C(=CC(=C3SC)O)O)O)OC)O)O
InChI InChI=1S/C83H134O23S/c1-51-24-19-21-32-63(88)44-68(93)46-69(33-22-20-25-52(2)35-39-75(104-9)77-80(102)72(96)48-73(97)82(77)107-10)105-76(99)50-83(103)49-74(98)57(7)81(106-83)58(8)79(101)55(5)27-23-26-54(4)78(100)56(6)71(95)47-70(94)53(3)36-38-65(90)45-67(92)43-62(87)31-18-14-17-30-61(86)42-66(91)41-60(85)29-16-13-11-12-15-28-59(84)40-64(89)37-34-51/h11-18,20,22-23,25-27,29,31,33,48,51-53,55-65,67-71,74-75,78-79,81,84-90,92-98,100-103H,19,21,24,28,30,32,34-47,49-50H2,1-10H3/b13-11-,15-12-,17-14-,25-20+,27-23-,29-16+,31-18+,33-22+,54-26+/t51-,52+,53+,55-,56+,57+,58-,59-,60-,61-,62+,63-,64-,65+,67+,68-,69+,70+,71-,74+,75-,78+,79+,81+,83-/m1/s1
InChI Key HCQUGOSPUIBCFQ-YFXBGCMASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C83H134O23S
Molecular Weight 1532.00 g/mol
Exact Mass 1530.90366169 g/mol
Topological Polar Surface Area (TPSA) 451.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 9.28
H-Bond Acceptor 24
H-Bond Donor 18
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinolidomicin A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6372 63.72%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5351 53.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7926 79.26%
OATP1B3 inhibitior + 0.8664 86.64%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9821 98.21%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8418 84.18%
CYP3A4 substrate + 0.7589 75.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.7404 74.04%
CYP2C9 inhibition - 0.8114 81.14%
CYP2C19 inhibition - 0.6200 62.00%
CYP2D6 inhibition - 0.8804 88.04%
CYP1A2 inhibition - 0.7169 71.69%
CYP2C8 inhibition + 0.8573 85.73%
CYP inhibitory promiscuity - 0.9040 90.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6765 67.65%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7233 72.33%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7926 79.26%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6130 61.30%
skin sensitisation - 0.8333 83.33%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5071 50.71%
Acute Oral Toxicity (c) III 0.3724 37.24%
Estrogen receptor binding + 0.7583 75.83%
Androgen receptor binding + 0.7627 76.27%
Thyroid receptor binding + 0.6783 67.83%
Glucocorticoid receptor binding + 0.7973 79.73%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.8208 82.08%
Honey bee toxicity - 0.5767 57.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9954 99.54%

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 99.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.99% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.70% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.59% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.10% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.70% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.51% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.09% 91.07%
CHEMBL230 P35354 Cyclooxygenase-2 93.96% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.09% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.81% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.39% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.23% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.15% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.60% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.43% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.59% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.24% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.68% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.42% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.38% 92.88%
CHEMBL4581 P52732 Kinesin-like protein 1 85.16% 93.18%
CHEMBL226 P30542 Adenosine A1 receptor 84.99% 95.93%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.92% 97.31%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.81% 96.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.45% 91.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.79% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.38% 92.94%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 82.37% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.28% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.77% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 81.16% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.85% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.76% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.67% 89.62%

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 139588886
LOTUS LTS0247477
wikiData Q105025925