CID 10534130

Details

• Internal ID: 3e990ec7-871a-4cf7-8719-62c4c46e1be3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1S,4R,4aS,5S,6S,12bS)-4-acetyloxy-9-[(2R,4R,5R,6R)-4-[(2S,4S,5R,6R)-5-[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate
• InChI: InChI=1S/C50H68N2O22/c1-18-14-31(73-33-16-29(65-9)38(55)21(4)68-33)49(63)37-36(43(60)46(71-24(7)54)50(49,64)44(18)70-23(6)53)42(59)35-26(41(37)58)11-10-25(40(35)57)28-15-30(39(56)20(3)66-28)72-34-17-48(8,62)45(22(5)69-34)74-32-13-12-27(19(2)67-32)52-47(51)61/h10-11,14,19-22,27-34,38-39,43-46,55-57,60,62-64H,12-13,15-17H2,1-9H3,(H3,51,52,61)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33+,34+,38-,39-,43+,44-,45-,46+,48+,49-,50+/m1/s1
• InChI Key: GJZPLIQVLNQTFZ-GRWLCLGFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₆₈N₂O₂₂
• Molecular Weight: 1049.10 g/mol
• Exact Mass: 1048.42637180 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 22
• H-Bond Donor: 9
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8918	89.18%
Caco-2	-	0.8631	86.31%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Nucleus	0.4409	44.09%
OATP2B1 inhibitior	-	0.8663	86.63%
OATP1B1 inhibitior	+	0.8248	82.48%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.9439	94.39%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.8446	84.46%
CYP3A4 substrate	+	0.7531	75.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.7888	78.88%
CYP2C9 inhibition	-	0.7269	72.69%
CYP2C19 inhibition	-	0.7119	71.19%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	-	0.7585	75.85%
CYP2C8 inhibition	+	0.8000	80.00%
CYP inhibitory promiscuity	-	0.8072	80.72%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.7535	75.35%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	+	0.5630	56.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7245	72.45%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8349	83.49%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7767	77.67%
Acute Oral Toxicity (c)	III	0.4804	48.04%
Estrogen receptor binding	+	0.8076	80.76%
Androgen receptor binding	+	0.7588	75.88%
Thyroid receptor binding	+	0.6484	64.84%
Glucocorticoid receptor binding	+	0.7962	79.62%
Aromatase binding	+	0.6153	61.53%
PPAR gamma	+	0.8314	83.14%
Honey bee toxicity	-	0.6301	63.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9291	92.91%

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	98.78%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.90%	96.38%
CHEMBL2581	P07339	Cathepsin D	97.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.02%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.16%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.02%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.94%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.93%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.89%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.87%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.84%	83.10%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.47%	93.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.23%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	89.16%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.34%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.24%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.83%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.67%	96.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.37%	92.88%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.53%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.88%	91.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.66%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	84.40%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.81%	96.21%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.44%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.03%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.49%	91.07%
CHEMBL2056	P21728	Dopamine D1 receptor	82.25%	91.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.94%	97.79%
CHEMBL4208	P20618	Proteasome component C5	81.82%	90.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.52%	88.42%
CHEMBL2535	P11166	Glucose transporter	81.50%	98.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.39%	93.04%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.36%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10534130
• LOTUS: LTS0066707
• wikiData: Q77566065