Tyrianthin 1

Details

• Internal ID: f3420751-ba0e-48b5-b53f-0968a4d9455f
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17R,29R,30S,31S,33S)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2S,3S)-3-hydroxy-2-methylbutanoate
• InChI: InChI=1S/C55H94O24/c1-11-13-19-22-34-23-20-17-15-14-16-18-21-24-36(58)74-47-44(77-52-42(64)41(63)43(32(9)70-52)75-49(65)26(3)12-2)33(10)71-55(48(47)76-51(67)28(5)30(7)57)79-46-40(62)38(60)35(25-68-50(66)27(4)29(6)56)73-54(46)78-45-39(61)37(59)31(8)69-53(45)72-34/h26-35,37-48,52-57,59-64H,11-25H2,1-10H3/t26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47-,48+,52+,53+,54+,55+/m1/s1
• InChI Key: CIJLZGKRTCJDJE-XUADOPMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₄O₂₄
• Molecular Weight: 1139.30 g/mol
• Exact Mass: 1138.61350386 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

• (-)-Tyrianthin 1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5893	58.93%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8596	85.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8210	82.10%
OATP1B3 inhibitior	+	0.7952	79.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9519	95.19%
P-glycoprotein inhibitior	+	0.7366	73.66%
P-glycoprotein substrate	+	0.6956	69.56%
CYP3A4 substrate	+	0.7064	70.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.7721	77.21%
CYP2C9 inhibition	-	0.9037	90.37%
CYP2C19 inhibition	-	0.8260	82.60%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.8223	82.23%
CYP2C8 inhibition	+	0.6779	67.79%
CYP inhibitory promiscuity	-	0.9718	97.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7195	71.95%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.7807	78.07%
Skin corrosion	-	0.9593	95.93%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7235	72.35%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5665	56.65%
skin sensitisation	-	0.9419	94.19%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9606	96.06%
Acute Oral Toxicity (c)	III	0.5664	56.64%
Estrogen receptor binding	+	0.8217	82.17%
Androgen receptor binding	+	0.6123	61.23%
Thyroid receptor binding	+	0.5203	52.03%
Glucocorticoid receptor binding	+	0.7465	74.65%
Aromatase binding	+	0.5789	57.89%
PPAR gamma	+	0.7611	76.11%
Honey bee toxicity	-	0.7502	75.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5225	52.25%
Fish aquatic toxicity	+	0.9679	96.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.53%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.76%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.10%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.17%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.10%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.94%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.87%	96.38%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.41%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.72%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	89.71%	92.50%
CHEMBL4072	P07858	Cathepsin B	89.33%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.24%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.75%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	88.53%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.00%	83.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.99%	98.75%
CHEMBL5957	P21589	5'-nucleotidase	86.77%	97.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.27%	96.61%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.25%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	85.79%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.09%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL1968	P07099	Epoxide hydrolase 1	83.10%	98.57%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.11%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.82%	96.90%
CHEMBL2514	O95665	Neurotensin receptor 2	81.77%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.04%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.89%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.88%	82.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.76%	97.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.58%	92.88%
CHEMBL221	P23219	Cyclooxygenase-1	80.31%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.26%	99.23%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.12%	80.33%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.02%	95.00%

Plants that contains it

• Eupatorium chinense
• Ipomoea orizabensis

Cross-Links

• PubChem: 162930127
• LOTUS: LTS0160163
• wikiData: Q104960230