Quinolidomicin B1

Details

• Internal ID: 602c6977-8d72-40c7-8e7d-04b6568cebef
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: (21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-[(1E,3E)-8-(5-hydroxy-2-methylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-8-methoxy-5-methylocta-1,3-dienyl]-44,48,50,54,56,58-hexamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione
• InChI: InChI=1S/C82H130O23S/c1-51(36-39-74(103-8)76-79(101)71(95)48-72(96)81(76)106-9)26-23-24-35-68-46-67(92)44-63(88)32-20-15-11-13-18-30-59(84)40-58(83)29-17-12-10-14-19-31-60(85)41-65(90)42-61(86)33-21-16-22-34-62(87)43-66(91)45-64(89)38-37-52(2)69(93)47-70(94)55(5)77(99)53(3)27-25-28-54(4)78(100)57(7)80-56(6)73(97)49-82(102,105-80)50-75(98)104-68/h10,12,14,16-17,19,21-28,31,34-35,48,51-52,54-64,66-70,73-74,77-78,80,83-89,91-95,97,99-100,102H,11,13,15,18,20,29-30,32-33,36-47,49-50H2,1-9H3/b14-10+,17-12+,21-16+,26-23+,28-25-,31-19+,34-22+,35-24+,53-27+
• InChI Key: ZWJAOSMYGRXYQX-AYRBPSIMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₁₃₀O₂₃S
• Molecular Weight: 1516.00 g/mol
• Exact Mass: 1514.87236156 g/mol
• Topological Polar Surface Area (TPSA): 445.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 8.03
• H-Bond Acceptor: 24
• H-Bond Donor: 16
• Rotatable Bonds: 9

Synonyms

• RefChem:930484
• (21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-((1E,3E)-8-(5-hydroxy-2-methylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-8-methoxy-5-methylocta-1,3-dienyl)-44,48,50,54,56,58-hexamethyl-4,61-dioxabicyclo(55.3.1)henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5666	56.66%
Caco-2	-	0.8572	85.72%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5784	57.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7935	79.35%
OATP1B3 inhibitior	+	0.8805	88.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9810	98.10%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8465	84.65%
CYP3A4 substrate	+	0.7614	76.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8046	80.46%
CYP2C9 inhibition	-	0.8873	88.73%
CYP2C19 inhibition	-	0.7254	72.54%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.8943	89.43%
CYP2C8 inhibition	+	0.8554	85.54%
CYP inhibitory promiscuity	-	0.9308	93.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6743	67.43%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.6382	63.82%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	+	0.5030	50.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7764	77.64%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6294	62.94%
skin sensitisation	-	0.8609	86.09%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6261	62.61%
Acute Oral Toxicity (c)	III	0.3953	39.53%
Estrogen receptor binding	+	0.7641	76.41%
Androgen receptor binding	+	0.7661	76.61%
Thyroid receptor binding	+	0.6864	68.64%
Glucocorticoid receptor binding	+	0.7963	79.63%
Aromatase binding	+	0.6253	62.53%
PPAR gamma	+	0.8210	82.10%
Honey bee toxicity	-	0.5747	57.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9766	97.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	97.67%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.06%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	96.73%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.18%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.14%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.88%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.04%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.99%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.24%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.74%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.68%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.67%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.36%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.19%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.05%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.82%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.66%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.24%	96.77%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	83.39%	95.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.65%	95.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.52%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.19%	94.23%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.24%	91.03%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	80.78%	98.57%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.32%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10057355
• LOTUS: LTS0247450
• wikiData: Q105384973