2-[2-[[2,6-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: cdaffafb-defb-4f2e-8fd0-aa190eb27570
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[2-[[2,6-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H74O19/c1-19(18-58-39-36(54)34(52)31(49)27(16-46)61-39)8-13-45(57)20(2)29-26(64-45)15-44(56)25-7-6-22-14-23(9-11-42(22,4)24(25)10-12-43(29,44)5)60-41-38(35(53)32(50)28(17-47)62-41)63-40-37(55)33(51)30(48)21(3)59-40/h6,19-21,23-41,46-57H,7-18H2,1-5H3
• InChI Key: XLPXZELUHUAULU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₉
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.48243013 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.72
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8909	89.09%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8567	85.67%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7551	75.51%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.6554	65.54%
CYP3A4 substrate	+	0.7352	73.52%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.6956	69.56%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9086	90.86%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8280	82.80%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7937	79.37%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8294	82.94%
Androgen receptor binding	+	0.7407	74.07%
Thyroid receptor binding	-	0.5081	50.81%
Glucocorticoid receptor binding	+	0.6419	64.19%
Aromatase binding	+	0.6647	66.47%
PPAR gamma	+	0.7768	77.68%
Honey bee toxicity	-	0.6358	63.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9176	91.76%

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	99.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.94%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.24%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.17%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.13%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.37%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.33%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.00%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.99%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.22%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.99%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.44%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.95%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.57%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.45%	94.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.19%	98.46%
CHEMBL1914	P06276	Butyrylcholinesterase	82.80%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.72%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.64%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.18%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.60%	100.00%

Plants that contains it

• Dracaena cochinchinensis

Cross-Links

• PubChem: 162859037
• LOTUS: LTS0128772
• wikiData: Q105330198