Laxumin B

Details

• Internal ID: 550b645f-b8ec-4008-b9ae-f7af8ea8fe79
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3R,3'S,4R,5'S,6S,7S,8R,9S,12S,13R,16S)-3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1)O
• InChI: InChI=1S/C45H72O19/c1-17-12-26(48)45(57-16-17)18(2)27-38(64-45)31(51)28-22-7-6-20-13-21(8-10-43(20,4)23(22)9-11-44(27,28)5)59-42-39(63-40-34(54)32(52)29(49)19(3)58-40)36(56)37(25(15-47)61-42)62-41-35(55)33(53)30(50)24(14-46)60-41/h6,17-19,21-42,46-56H,7-16H2,1-5H3/t17-,18-,19-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43-,44+,45-/m0/s1
• InChI Key: SHQXOKNPCZZJFT-REVNMAJFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₉
• Molecular Weight: 917.00 g/mol
• Exact Mass: 916.46678006 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.84
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8900	89.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8722	87.22%
P-glycoprotein inhibitior	+	0.7206	72.06%
P-glycoprotein substrate	+	0.5760	57.60%
CYP3A4 substrate	+	0.7480	74.80%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7350	73.50%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9121	91.21%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7982	79.82%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8722	87.22%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8464	84.64%
Androgen receptor binding	+	0.7513	75.13%
Thyroid receptor binding	-	0.5586	55.86%
Glucocorticoid receptor binding	+	0.5550	55.50%
Aromatase binding	+	0.6521	65.21%
PPAR gamma	+	0.7513	75.13%
Honey bee toxicity	-	0.5922	59.22%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9176	91.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.33%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.96%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.37%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.17%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.84%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.67%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.59%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.32%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.08%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.19%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.95%	97.33%
CHEMBL1914	P06276	Butyrylcholinesterase	88.77%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.67%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.49%	97.36%
CHEMBL237	P41145	Kappa opioid receptor	85.38%	98.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.88%	89.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.81%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.73%	94.45%
CHEMBL1871	P10275	Androgen Receptor	84.35%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.02%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.51%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.52%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	82.25%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%

Plants that contains it

• Solanum laxum

Cross-Links

• PubChem: 101995326
• LOTUS: LTS0260572
• wikiData: Q105253161