3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-2-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one

Details

• Internal ID: aa486aa2-ebea-4937-9787-3aef56d44432
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-2-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
• InChI: InChI=1S/C45H64O22/c1-15-26(64-31-13-27(39(53)19(5)62-31)65-29-11-24(47)37(51)17(3)60-29)10-22-8-21-9-23(43(59-7)42(56)36(50)16(2)46)44(41(55)34(21)40(54)33(22)35(15)49)67-32-14-28(45(57,58)20(6)63-32)66-30-12-25(48)38(52)18(4)61-30/h8,10,16-20,23-25,27-32,36-39,43-44,46-54,57-58H,9,11-14H2,1-7H3
• InChI Key: ZARZSKHCQBVKGE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₄O₂₂
• Molecular Weight: 957.00 g/mol
• Exact Mass: 956.38892367 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -1.20
• H-Bond Acceptor: 22
• H-Bond Donor: 11
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5923	59.23%
Caco-2	-	0.8751	87.51%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4338	43.38%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8186	81.86%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9208	92.08%
P-glycoprotein inhibitior	+	0.7313	73.13%
P-glycoprotein substrate	+	0.7943	79.43%
CYP3A4 substrate	+	0.7212	72.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.9217	92.17%
CYP2C9 inhibition	-	0.9653	96.53%
CYP2C19 inhibition	-	0.9443	94.43%
CYP2D6 inhibition	-	0.9145	91.45%
CYP1A2 inhibition	-	0.7730	77.30%
CYP2C8 inhibition	+	0.6574	65.74%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6065	60.65%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.7677	76.77%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7853	78.53%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.7050	70.50%
skin sensitisation	-	0.8894	88.94%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7101	71.01%
Acute Oral Toxicity (c)	III	0.4103	41.03%
Estrogen receptor binding	+	0.8592	85.92%
Androgen receptor binding	+	0.7758	77.58%
Thyroid receptor binding	+	0.6450	64.50%
Glucocorticoid receptor binding	+	0.8002	80.02%
Aromatase binding	+	0.6578	65.78%
PPAR gamma	+	0.8294	82.94%
Honey bee toxicity	-	0.6815	68.15%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9068	90.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.33%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.97%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.63%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.26%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.10%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.67%	91.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.41%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.10%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.87%	85.11%
CHEMBL2535	P11166	Glucose transporter	90.70%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.37%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.18%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.10%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	89.83%	92.98%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.03%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.05%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.93%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.48%	97.36%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.31%	97.53%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.99%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.96%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.37%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.11%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.58%	97.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.81%	83.10%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.64%	82.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.16%	99.17%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	81.96%	95.44%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.96%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.79%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163090270
• LOTUS: LTS0073658
• wikiData: Q105370080