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

Details

• Internal ID: 4cf7c5bd-2f05-4879-be01-0efc329c5d6b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-methyl-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-35-33(45)31(43)34(20(3)47-35)50-36-32(44)30(42)29(41)27(16-40)49-36/h6,18-20,22-36,40-45H,7-17H2,1-5H3
• InChI Key: XMJMMTPOMBOCHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₂
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.42412741 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8830	88.30%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8978	89.78%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6730	67.30%
P-glycoprotein inhibitior	+	0.6975	69.75%
P-glycoprotein substrate	-	0.5181	51.81%
CYP3A4 substrate	+	0.7413	74.13%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7274	72.74%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9238	92.38%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9770	97.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7510	75.10%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9750	97.50%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7332	73.32%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.7059	70.59%
Thyroid receptor binding	-	0.6262	62.62%
Glucocorticoid receptor binding	+	0.5749	57.49%
Aromatase binding	+	0.6622	66.22%
PPAR gamma	+	0.6752	67.52%
Honey bee toxicity	-	0.5789	57.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9442	94.42%

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	98.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.59%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.63%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.82%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.27%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.05%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.65%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.49%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.32%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.63%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	84.61%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	84.29%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.00%	93.56%
CHEMBL2581	P07339	Cathepsin D	82.62%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.22%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.02%	86.92%

Plants that contains it

• Solanum nigrum

Cross-Links

• PubChem: 163004799
• LOTUS: LTS0103309
• wikiData: Q105331157