CID 9854602

Details

• Internal ID: f67cb120-8179-4537-99f0-005c3e5c510a
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
• IUPAC Name: [(1S,4aS,5S,6S,12bS)-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/C48H66N2O20/c1-18-13-30(69-32-15-28(62-8)37(52)21(4)65-32)48(61)36-35(42(57)44(67-23(6)51)47(48,60)16-18)41(56)34-25(40(36)55)10-9-24(39(34)54)27-14-29(38(53)20(3)63-27)68-33-17-46(7,59)43(22(5)66-33)70-31-12-11-26(19(2)64-31)50-45(49)58/h9-10,13,19-22,26-33,37-38,42-44,52-54,57,59-61H,11-12,14-17H2,1-8H3,(H3,49,50,58)/t19-,20-,21+,22-,26+,27-,28-,29-,30+,31+,32+,33+,37-,38-,42+,43-,44+,46+,47+,48-/m1/s1
• InChI Key: XZVHWZBYXIKFDW-YACLHCDYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₆N₂O₂₀
• Molecular Weight: 991.00 g/mol
• Exact Mass: 990.42089250 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): 0.51
• H-Bond Acceptor: 20
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8918	89.18%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Nucleus	0.4409	44.09%
OATP2B1 inhibitior	-	0.8668	86.68%
OATP1B1 inhibitior	+	0.8413	84.13%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.9449	94.49%
P-glycoprotein inhibitior	+	0.7455	74.55%
P-glycoprotein substrate	+	0.8529	85.29%
CYP3A4 substrate	+	0.7547	75.47%
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	+	0.7783	77.83%
CYP inhibitory promiscuity	-	0.8072	80.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9014	90.14%
Skin irritation	-	0.7535	75.35%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7240	72.40%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8349	83.49%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7939	79.39%
Acute Oral Toxicity (c)	III	0.4804	48.04%
Estrogen receptor binding	+	0.8236	82.36%
Androgen receptor binding	+	0.7504	75.04%
Thyroid receptor binding	+	0.6291	62.91%
Glucocorticoid receptor binding	+	0.8033	80.33%
Aromatase binding	+	0.6110	61.10%
PPAR gamma	+	0.8375	83.75%
Honey bee toxicity	-	0.6516	65.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.85%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.23%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.71%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.71%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.70%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.53%	91.24%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	93.41%	83.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.38%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	91.39%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.11%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.73%	92.88%
CHEMBL221	P23219	Cyclooxygenase-1	89.91%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.51%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	88.30%	91.19%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.15%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.80%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.79%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.71%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.64%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.33%	92.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.21%	90.93%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.83%	95.69%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.44%	96.67%
CHEMBL4208	P20618	Proteasome component C5	83.07%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.39%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.36%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.76%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.51%	95.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.15%	93.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.07%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9854602
• LOTUS: LTS0006816
• wikiData: Q75064022