Tricolorin J

Details

• Internal ID: 5dee7949-4d76-4e83-aba6-03e6ddf19d6b
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(1R,3S,5R,6S,7S,8R,10S,12R,13S,14S,15R,27S,29R,31R,32R,33S)-6,7,13,14,32,33-hexahydroxy-12,31-dimethyl-17-oxo-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-5-yl]methyl (11R)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
• InChI: InChI=1S/C68H120O30/c1-7-9-21-27-39(90-64-59(53(80)47(74)36(4)87-64)97-67-61(55(82)49(76)41(33-69)92-67)95-63-57(84)51(78)45(72)35(3)86-63)29-23-17-13-11-15-19-25-31-43(70)85-34-42-50(77)56(83)62-68(93-42)98-60-54(81)48(75)37(5)88-65(60)91-40(28-22-10-8-2)30-24-18-14-12-16-20-26-32-44(71)94-58-52(79)46(73)38(6)89-66(58)96-62/h35-42,45-69,72-84H,7-34H2,1-6H3/t35-,36-,37-,38-,39-,40+,41-,42-,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+/m1/s1
• InChI Key: QWUWLJGWZIRUIL-XAQZKAGSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₁₂₀O₃₀
• Molecular Weight: 1417.70 g/mol
• Exact Mass: 1416.78644241 g/mol
• Topological Polar Surface Area (TPSA): 447.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 30
• H-Bond Donor: 14
• Rotatable Bonds: 27

Synonyms

• CHEMBL505421

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7458	74.58%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8021	80.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8181	81.81%
OATP1B3 inhibitior	+	0.8585	85.85%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9464	94.64%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.6847	68.47%
CYP3A4 substrate	+	0.7196	71.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.7512	75.12%
CYP2C9 inhibition	-	0.9109	91.09%
CYP2C19 inhibition	-	0.8343	83.43%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	+	0.6666	66.66%
CYP inhibitory promiscuity	-	0.9746	97.46%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7264	72.64%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7342	73.42%
skin sensitisation	-	0.9485	94.85%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.9260	92.60%
Acute Oral Toxicity (c)	III	0.5695	56.95%
Estrogen receptor binding	+	0.8215	82.15%
Androgen receptor binding	-	0.4831	48.31%
Thyroid receptor binding	+	0.5238	52.38%
Glucocorticoid receptor binding	+	0.7377	73.77%
Aromatase binding	+	0.6880	68.80%
PPAR gamma	+	0.7634	76.34%
Honey bee toxicity	-	0.7323	73.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6252	62.52%
Fish aquatic toxicity	+	0.9122	91.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.78%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	98.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	97.51%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.05%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.98%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.11%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.41%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.40%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.81%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	90.91%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.44%	83.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.26%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.95%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.52%	96.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.33%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.02%	96.61%
CHEMBL4072	P07858	Cathepsin B	87.79%	93.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.90%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	86.01%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.74%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.23%	98.75%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.96%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.59%	95.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.45%	90.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.23%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.14%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.00%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.25%	92.62%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.79%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.65%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.49%	96.90%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.68%	95.00%

Plants that contains it

• Ipomoea tricolor

Cross-Links

• PubChem: 44575283
• LOTUS: LTS0205855
• wikiData: Q105229406