Calcigeroside D2

Details

• Internal ID: 8ea23a23-5aed-4657-9525-d68f7566bf2a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4S,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9R,12S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C59H94O32S2/c1-24(2)18-26(61)19-58(8)34-13-16-57(7)28-10-11-33-55(4,5)35(14-15-56(33,6)27(28)12-17-59(34,57)54(71)90-58)85-52-47(38(65)32(22-80-52)91-93(75,76)77)89-53-48(88-50-40(67)39(66)36(63)30(20-60)83-50)41(68)44(25(3)82-53)86-51-43(70)46(37(64)31(84-51)23-81-92(72,73)74)87-49-42(69)45(78-9)29(62)21-79-49/h10,24-25,27,29-53,60,62-70H,11-23H2,1-9H3,(H,72,73,74)(H,75,76,77)/t25-,27-,29-,30-,31-,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,56-,57+,58+,59+/m1/s1
• InChI Key: NNXCREMMNPGYRM-FBMTXGMZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₃₂S₂
• Molecular Weight: 1379.50 g/mol
• Exact Mass: 1378.5169632 g/mol
• Topological Polar Surface Area (TPSA): 491.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -2.01
• H-Bond Acceptor: 30
• H-Bond Donor: 12
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8668	86.68%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5616	56.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7895	78.95%
OATP1B3 inhibitior	+	0.9263	92.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9320	93.20%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.7573	75.73%
CYP3A4 substrate	+	0.7530	75.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	-	0.7630	76.30%
CYP2C9 inhibition	-	0.7410	74.10%
CYP2C19 inhibition	-	0.7127	71.27%
CYP2D6 inhibition	-	0.8690	86.90%
CYP1A2 inhibition	-	0.7416	74.16%
CYP2C8 inhibition	+	0.7974	79.74%
CYP inhibitory promiscuity	-	0.8973	89.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5274	52.74%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7505	75.05%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7172	71.72%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7874	78.74%
Acute Oral Toxicity (c)	III	0.5789	57.89%
Estrogen receptor binding	+	0.7064	70.64%
Androgen receptor binding	+	0.7619	76.19%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.7959	79.59%
Aromatase binding	+	0.6671	66.71%
PPAR gamma	+	0.8165	81.65%
Honey bee toxicity	-	0.6124	61.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9830	98.30%

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	98.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.26%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	94.89%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	94.66%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.65%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.23%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.96%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.76%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.59%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	89.81%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.59%	94.33%
CHEMBL1871	P10275	Androgen Receptor	87.79%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.71%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.90%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.65%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.46%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.07%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.92%	89.67%
CHEMBL340	P08684	Cytochrome P450 3A4	85.17%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.06%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.24%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.05%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.57%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.11%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.99%	91.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.45%	96.38%
CHEMBL4581	P52732	Kinesin-like protein 1	80.45%	93.18%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.36%	90.08%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.14%	94.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163035605
• LOTUS: LTS0177857
• wikiData: Q105182369