(-)-Stansin 3

Details

• Internal ID: daf4c28b-06b2-4c98-a7fb-af4c47062e57
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-[(2S)-2-methylbutanoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
• InChI: InChI=1S/C55H94O24/c1-10-12-18-21-33-22-19-16-14-13-15-17-20-23-37(58)74-45-34(24-35-38(59)40(61)44(32(9)70-35)75-51(67)28(5)30(7)57)31(8)71-55(48(45)76-49(65)26(3)11-2)78-46-41(62)39(60)36(25-69-50(66)27(4)29(6)56)73-54(46)77-47-42(63)43(64)52(68)79-53(47)72-33/h26-36,38-48,52-57,59-64,68H,10-25H2,1-9H3/t26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,52-,53+,54-,55-/m0/s1
• InChI Key: XGNUFMGMQUNTRY-UPABXCKXSA-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): 352.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 24
• H-Bond Donor: 9
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6397	63.97%
Caco-2	-	0.8689	86.89%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8367	83.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7909	79.09%
OATP1B3 inhibitior	+	0.8291	82.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9542	95.42%
P-glycoprotein inhibitior	+	0.7369	73.69%
P-glycoprotein substrate	+	0.7181	71.81%
CYP3A4 substrate	+	0.7128	71.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8884	88.84%
CYP3A4 inhibition	-	0.7594	75.94%
CYP2C9 inhibition	-	0.9061	90.61%
CYP2C19 inhibition	-	0.8416	84.16%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	+	0.6859	68.59%
CYP inhibitory promiscuity	-	0.9653	96.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7446	74.46%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.7752	77.52%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.6378	63.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7416	74.16%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5146	51.46%
skin sensitisation	-	0.9336	93.36%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9181	91.81%
Acute Oral Toxicity (c)	III	0.5797	57.97%
Estrogen receptor binding	+	0.8218	82.18%
Androgen receptor binding	+	0.6254	62.54%
Thyroid receptor binding	+	0.5323	53.23%
Glucocorticoid receptor binding	+	0.7410	74.10%
Aromatase binding	+	0.5900	59.00%
PPAR gamma	+	0.7715	77.15%
Honey bee toxicity	-	0.7465	74.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5825	58.25%
Fish aquatic toxicity	+	0.9605	96.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.39%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.67%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.46%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.97%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.80%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.68%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.25%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.13%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.77%	93.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.61%	95.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.28%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.04%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	89.86%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.85%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.53%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.14%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.77%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.76%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	86.28%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.59%	98.75%
CHEMBL5957	P21589	5'-nucleotidase	85.46%	97.78%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.32%	82.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.20%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.57%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.20%	95.50%
CHEMBL1968	P07099	Epoxide hydrolase 1	84.13%	98.57%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.04%	90.71%
CHEMBL299	P17252	Protein kinase C alpha	83.63%	98.03%
CHEMBL3776	Q14790	Caspase-8	82.94%	97.06%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.65%	92.88%
CHEMBL4072	P07858	Cathepsin B	81.01%	93.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.99%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.97%	90.08%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.91%	96.37%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.58%	94.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.33%	80.33%
CHEMBL3785	Q8TDS4	Hydroxycarboxylic acid receptor 2	80.04%	94.05%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.03%	99.18%

Plants that contains it

• Ipomoea stans

Cross-Links

• PubChem: 163106547
• LOTUS: LTS0228561
• wikiData: Q105327698