Demethylchromomycin A3

Details

• Internal ID: fc5ed47e-64e5-4cc4-9a85-4c7ff644ab6d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4S,6R)-6-[[(6R,7R)-6-[(2S,4S,5R,6S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C56H80O26/c1-20-33(78-39-18-36(52(25(6)74-39)76-27(8)58)81-37-15-32(60)46(63)22(3)71-37)14-30-12-29-13-31(53(70-11)51(68)45(62)21(2)57)54(50(67)43(29)49(66)42(30)44(20)61)82-40-17-34(47(64)24(5)73-40)79-38-16-35(48(65)23(4)72-38)80-41-19-56(10,69)55(26(7)75-41)77-28(9)59/h12,14,21-26,31-32,34-41,45-48,52-55,57,60-66,69H,13,15-19H2,1-11H3/t21-,22+,23-,24+,25+,26-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,45-,46+,47-,48+,52-,53+,54-,55-,56-/m1/s1
• InChI Key: LKAAYCHLHTYRFV-YTCZUGOVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₀O₂₆
• Molecular Weight: 1169.20 g/mol
• Exact Mass: 1168.49378265 g/mol
• Topological Polar Surface Area (TPSA): 370.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 26
• H-Bond Donor: 9
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6524	65.24%
Caco-2	-	0.8636	86.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4479	44.79%
OATP2B1 inhibitior	-	0.8667	86.67%
OATP1B1 inhibitior	+	0.8067	80.67%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9682	96.82%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	+	0.8222	82.22%
CYP3A4 substrate	+	0.7372	73.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8835	88.35%
CYP3A4 inhibition	-	0.8839	88.39%
CYP2C9 inhibition	-	0.9692	96.92%
CYP2C19 inhibition	-	0.9555	95.55%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.6673	66.73%
CYP2C8 inhibition	+	0.7113	71.13%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5670	56.70%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7401	74.01%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7351	73.51%
skin sensitisation	-	0.8919	89.19%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7196	71.96%
Acute Oral Toxicity (c)	III	0.3672	36.72%
Estrogen receptor binding	+	0.8454	84.54%
Androgen receptor binding	+	0.8579	85.79%
Thyroid receptor binding	+	0.7210	72.10%
Glucocorticoid receptor binding	+	0.8928	89.28%
Aromatase binding	+	0.8440	84.40%
PPAR gamma	+	0.8717	87.17%
Honey bee toxicity	-	0.6416	64.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9495	94.95%

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	99.79%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.18%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.23%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.10%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.04%	94.45%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	93.80%	91.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.44%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.08%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.90%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.56%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.83%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.70%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.99%	95.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.20%	85.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.60%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	86.50%	91.19%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.93%	100.00%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	85.08%	95.44%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.16%	97.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.98%	83.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.47%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.46%	91.07%
CHEMBL4302	P08183	P-glycoprotein 1	82.67%	92.98%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.41%	92.68%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.23%	96.21%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.94%	96.39%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.53%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.10%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.43%	98.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.25%	80.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.17%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.17%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589290
• LOTUS: LTS0166634
• wikiData: Q105152930