2-[3,5-Dihydroxy-2-(hydroxymethyl)-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-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 0771d326-abec-4b87-b4a4-26e14c26d6ab
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3,5-dihydroxy-2-(hydroxymethyl)-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-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)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)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3
• InChI Key: OJCPWEBMROBPTK-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

• 76296-71-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8154	81.54%
Caco-2	-	0.8810	88.10%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7629	76.29%
OATP2B1 inhibitior	-	0.8657	86.57%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.8632	86.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5449	54.49%
P-glycoprotein inhibitior	+	0.6994	69.94%
P-glycoprotein substrate	+	0.5060	50.60%
CYP3A4 substrate	+	0.7414	74.14%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.9113	91.13%
CYP2C19 inhibition	-	0.9245	92.45%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.8901	89.01%
CYP2C8 inhibition	+	0.7421	74.21%
CYP inhibitory promiscuity	-	0.8981	89.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5431	54.31%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9236	92.36%
Skin irritation	-	0.6205	62.05%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.9970	99.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7049	70.49%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	1.0000	100.00%
skin sensitisation	-	0.9130	91.30%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7521	75.21%
Acute Oral Toxicity (c)	III	0.4252	42.52%
Estrogen receptor binding	+	0.7930	79.30%
Androgen receptor binding	+	0.7070	70.70%
Thyroid receptor binding	-	0.6261	62.61%
Glucocorticoid receptor binding	-	0.5147	51.47%
Aromatase binding	+	0.6551	65.51%
PPAR gamma	+	0.6694	66.94%
Honey bee toxicity	-	0.5826	58.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9370	93.70%

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	98.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.50%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.45%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.48%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.21%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.96%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.42%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.31%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.28%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.49%	89.05%
CHEMBL1914	P06276	Butyrylcholinesterase	85.78%	95.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.71%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.58%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	83.40%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.63%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.31%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.99%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.65%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.61%	86.92%

Plants that contains it

• Asparagus setaceus
• Paris polyphylla
• Tacca chantrieri

Cross-Links

• PubChem: 75026392
• LOTUS: LTS0230873
• wikiData: Q105193000