2-[2-[[16,17-Dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: bd3a7192-c3b4-4072-aee2-a5292d5934f9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[[16,17-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)OC
• InChI: InChI=1S/C46H76O19/c1-18(17-59-41-38(56)36(54)34(52)28(16-47)62-41)10-13-46(58-7)19(2)30-27(65-46)14-25-22-8-9-24-33(51)26(48)15-29(45(24,6)23(22)11-12-44(25,30)5)63-43-40(37(55)32(50)21(4)61-43)64-42-39(57)35(53)31(49)20(3)60-42/h19-43,47-57H,1,8-17H2,2-7H3
• InChI Key: IWCYHCJXUFXGEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₉
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.49808019 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.21
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6508	65.08%
Caco-2	-	0.8888	88.88%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6152	61.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8643	86.43%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8412	84.12%
P-glycoprotein inhibitior	+	0.7466	74.66%
P-glycoprotein substrate	+	0.5523	55.23%
CYP3A4 substrate	+	0.7463	74.63%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.9001	90.01%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8959	89.59%
CYP2C8 inhibition	+	0.7427	74.27%
CYP inhibitory promiscuity	-	0.9403	94.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5994	59.94%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9074	90.74%
Skin irritation	-	0.5518	55.18%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.8418	84.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.8322	83.22%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7879	78.79%
skin sensitisation	-	0.9000	90.00%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9232	92.32%
Acute Oral Toxicity (c)	I	0.6727	67.27%
Estrogen receptor binding	+	0.8007	80.07%
Androgen receptor binding	+	0.7065	70.65%
Thyroid receptor binding	-	0.5706	57.06%
Glucocorticoid receptor binding	+	0.6624	66.24%
Aromatase binding	+	0.6767	67.67%
PPAR gamma	+	0.7612	76.12%
Honey bee toxicity	-	0.5527	55.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9103	91.03%

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	98.52%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.31%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.68%	91.11%
CHEMBL204	P00734	Thrombin	93.79%	96.01%
CHEMBL237	P41145	Kappa opioid receptor	92.33%	98.10%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.18%	97.31%
CHEMBL233	P35372	Mu opioid receptor	91.50%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.34%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.25%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.26%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.71%	92.38%
CHEMBL1871	P10275	Androgen Receptor	88.53%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.06%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.97%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.27%	95.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.20%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.11%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.08%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	83.05%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.95%	92.94%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.87%	98.46%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.82%	98.05%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.57%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.00%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.67%	92.88%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.53%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.94%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.81%	96.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.59%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.17%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.07%	96.90%

Plants that contains it

• Dracaena concinna

Cross-Links

• PubChem: 162880240
• LOTUS: LTS0098309
• wikiData: Q105121502