2-(Hydroxymethyl)-6-[5',7,9,13-tetramethyl-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 7ab63d82-41f2-4325-ba99-5de7242113bf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-(hydroxymethyl)-6-[5',7,9,13-tetramethyl-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1
• InChI: InChI=1S/C39H64O14/c1-17-5-10-39(48-16-17)18(2)28-25(53-39)13-22-20-12-24(50-36-34(47)32(45)30(43)27(15-41)52-36)23-11-19(6-8-37(23,3)21(20)7-9-38(22,28)4)49-35-33(46)31(44)29(42)26(14-40)51-35/h17-36,40-47H,5-16H2,1-4H3
• InChI Key: AAVRFXAMWONIOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5917	59.17%
Caco-2	-	0.8735	87.35%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8548	85.48%
P-glycoprotein inhibitior	+	0.6980	69.80%
P-glycoprotein substrate	-	0.7327	73.27%
CYP3A4 substrate	+	0.7353	73.53%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.6275	62.75%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9146	91.46%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7724	77.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7448	74.48%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6485	64.85%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.6726	67.26%
Androgen receptor binding	+	0.6521	65.21%
Thyroid receptor binding	-	0.6186	61.86%
Glucocorticoid receptor binding	-	0.5572	55.72%
Aromatase binding	+	0.6334	63.34%
PPAR gamma	+	0.6478	64.78%
Honey bee toxicity	-	0.5929	59.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8210	82.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.92%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.67%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	91.47%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.96%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.97%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.80%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.27%	92.86%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.13%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.30%	96.95%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.72%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	86.84%	95.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.57%	97.86%
CHEMBL206	P03372	Estrogen receptor alpha	84.67%	97.64%
CHEMBL5255	O00206	Toll-like receptor 4	84.54%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.48%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.15%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.47%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.45%	86.92%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.02%	96.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.65%	91.71%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.44%	97.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.35%	92.32%
CHEMBL233	P35372	Mu opioid receptor	80.54%	97.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.44%	92.62%
CHEMBL259	P32245	Melanocortin receptor 4	80.29%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.05%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.01%	100.00%

Plants that contains it

• Agave americana
• Agave fourcroydes

Cross-Links

• PubChem: 73313118
• LOTUS: LTS0266454
• wikiData: Q104908391