Coagulin Q

Details

• Internal ID: 6737a6e7-4b0d-4dfb-abf8-c6f8c7a97620
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: (2R)-2-[(1R)-1-hydroxy-1-[(1S,3S,8S,9S,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CCC5=CC(CC(C45C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](C[C@@H]([C@]45C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C
• InChI: InChI=1S/C34H52O10/c1-16-12-26(44-30(40)17(16)2)34(5,41)24-9-8-21-20-7-6-18-13-19(42-31-29(39)28(38)27(37)23(15-35)43-31)14-25(36)33(18,4)22(20)10-11-32(21,24)3/h13,19-29,31,35-39,41H,6-12,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1
• InChI Key: RTAGBZHBBMSCPX-PUBYPCKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₁₀
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.35604785 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

• (+)-Coagulin Q
• MX8C587WWF
• UNII-MX8C587WWF
• 261637-26-7
• Ergosta-4,24-dien-26-oic acid, 3-(beta-D-glucopyranosyloxy)-1,20,22-trihydroxy-, delta-lactone, (1alpha,3beta,22R)-
• ERGOSTA-4,24-DIEN-26-OIC ACID, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,20,22-TRIHYDROXY-, .DELTA.-LACTONE, (1.ALPHA.,3.BETA.,22R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8496	84.96%
Caco-2	-	0.8613	86.13%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8174	81.74%
OATP2B1 inhibitior	-	0.7201	72.01%
OATP1B1 inhibitior	+	0.8441	84.41%
OATP1B3 inhibitior	-	0.2128	21.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	-	0.6442	64.42%
P-glycoprotein inhibitior	+	0.6880	68.80%
P-glycoprotein substrate	-	0.5958	59.58%
CYP3A4 substrate	+	0.7678	76.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.9220	92.20%
CYP2C9 inhibition	-	0.9229	92.29%
CYP2C19 inhibition	-	0.9461	94.61%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.9128	91.28%
CYP2C8 inhibition	+	0.5959	59.59%
CYP inhibitory promiscuity	-	0.9432	94.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9314	93.14%
Skin irritation	+	0.6052	60.52%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.6885	68.85%
Human Ether-a-go-go-Related Gene inhibition	+	0.7546	75.46%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5923	59.23%
skin sensitisation	-	0.9276	92.76%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7465	74.65%
Acute Oral Toxicity (c)	III	0.4431	44.31%
Estrogen receptor binding	+	0.7186	71.86%
Androgen receptor binding	+	0.7561	75.61%
Thyroid receptor binding	-	0.6336	63.36%
Glucocorticoid receptor binding	+	0.5960	59.60%
Aromatase binding	+	0.6540	65.40%
PPAR gamma	+	0.6422	64.22%
Honey bee toxicity	-	0.7241	72.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9435	94.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	94.92%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.51%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.98%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL1871	P10275	Androgen Receptor	93.03%	96.43%
CHEMBL4040	P28482	MAP kinase ERK2	91.81%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.72%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.67%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.48%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.49%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.52%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.07%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.88%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.62%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.12%	97.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.56%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL5028	O14672	ADAM10	81.80%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.51%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.05%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.35%	99.23%

Plants that contains it

• Withania coagulans

Cross-Links

• PubChem: 162623730
• LOTUS: LTS0039573
• wikiData: Q104888304