2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: a7cfd4ef-750c-4448-8bc0-5b33bc6f9e80
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C39H64O14/c1-18-7-12-38(48-17-18)19(2)39(47)27(53-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,39)4)49-35-33(31(45)29(43)26(16-41)51-35)52-34-32(46)30(44)28(42)25(15-40)50-34/h18-35,40-47H,5-17H2,1-4H3
• InChI Key: FMWZYCJVASHAKM-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: 2.10
• Atomic LogP (AlogP): 0.56
• 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	-	0.8864	88.64%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8508	85.08%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6856	68.56%
P-glycoprotein inhibitior	+	0.7110	71.10%
P-glycoprotein substrate	-	0.5648	56.48%
CYP3A4 substrate	+	0.7456	74.56%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8301	83.01%
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	+	0.6296	62.96%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9164	91.64%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6948	69.48%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7809	78.09%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.7672	76.72%
Androgen receptor binding	+	0.7617	76.17%
Thyroid receptor binding	-	0.6193	61.93%
Glucocorticoid receptor binding	-	0.5272	52.72%
Aromatase binding	+	0.6553	65.53%
PPAR gamma	+	0.6799	67.99%
Honey bee toxicity	-	0.5600	56.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
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	97.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.08%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.72%	97.09%
CHEMBL233	P35372	Mu opioid receptor	94.49%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.58%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.57%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	92.44%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.90%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	91.03%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.84%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.26%	95.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.99%	97.31%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.42%	97.53%
CHEMBL5255	O00206	Toll-like receptor 4	89.00%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.82%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.55%	95.58%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.34%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.16%	89.05%
CHEMBL4302	P08183	P-glycoprotein 1	86.20%	92.98%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.84%	97.86%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.61%	97.28%
CHEMBL2996	Q05655	Protein kinase C delta	83.54%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.25%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.23%	94.23%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.69%	92.86%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.00%	95.36%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.93%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.17%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.16%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	81.12%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.72%	86.92%

Plants that contains it

• Asparagus officinalis

Cross-Links

• PubChem: 72750002
• LOTUS: LTS0090763
• wikiData: Q104998117