16-[5-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadec-18-ene-6,2'-oxane]-19-carbaldehyde

Details

• Internal ID: 9521b059-052a-4ec0-bf36-c44e9d95d450
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 16-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadec-18-ene-6,2'-oxane]-19-carbaldehyde
• InChI: InChI=1S/C51H80O22/c1-19-8-13-50(64-18-19)23(5)51(63)30(73-50)15-28-31-25(16-52)27-14-24(9-11-48(27,6)26(31)10-12-49(28,51)7)68-47-43(72-45-38(60)35(57)33(55)21(3)66-45)40(62)42(29(17-53)69-47)71-46-39(61)36(58)41(22(4)67-46)70-44-37(59)34(56)32(54)20(2)65-44/h16,19-24,26,28-47,53-63H,8-15,17-18H2,1-7H3
• InChI Key: HSLBGWCFANYRCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀O₂₂
• Molecular Weight: 1045.20 g/mol
• Exact Mass: 1044.51412418 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -1.61
• H-Bond Acceptor: 22
• H-Bond Donor: 11
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7987	79.87%
Caco-2	-	0.8874	88.74%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8435	84.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8176	81.76%
OATP1B3 inhibitior	+	0.8241	82.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9426	94.26%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	+	0.6299	62.99%
CYP3A4 substrate	+	0.7365	73.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.9461	94.61%
CYP2C9 inhibition	-	0.9193	91.93%
CYP2C19 inhibition	-	0.9230	92.30%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.8912	89.12%
CYP2C8 inhibition	+	0.7505	75.05%
CYP inhibitory promiscuity	-	0.9029	90.29%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5372	53.72%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.5152	51.52%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.6691	66.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.8062	80.62%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8091	80.91%
skin sensitisation	-	0.9246	92.46%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4689	46.89%
Acute Oral Toxicity (c)	III	0.5348	53.48%
Estrogen receptor binding	+	0.8720	87.20%
Androgen receptor binding	+	0.7579	75.79%
Thyroid receptor binding	+	0.5240	52.40%
Glucocorticoid receptor binding	+	0.7362	73.62%
Aromatase binding	+	0.6447	64.47%
PPAR gamma	+	0.8244	82.44%
Honey bee toxicity	-	0.5706	57.06%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9609	96.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.76%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.77%	91.71%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.76%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	91.66%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.23%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.40%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.39%	96.61%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.14%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.91%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.92%	91.49%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.60%	86.92%
CHEMBL233	P35372	Mu opioid receptor	85.65%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.80%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.17%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.34%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.66%	97.25%
CHEMBL325	Q13547	Histone deacetylase 1	81.76%	95.92%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.28%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.05%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.47%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.39%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163053133
• LOTUS: LTS0091376
• wikiData: Q105033095