[3,4-dihydroxy-5-hydroxyimino-6-[2,4,5-trihydroxy-6-[(1R)-1-(methylamino)propyl]oxan-3-yl]oxyoxan-2-yl]methyl 4-[5-[[4-[5-[[4-(5-hydroxypentylamino)-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoate

Details

• Internal ID: 2da1bfc4-d6e6-49dc-8c1f-bf288df4942b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
• IUPAC Name: [3,4-dihydroxy-5-hydroxyimino-6-[2,4,5-trihydroxy-6-[(1R)-1-(methylamino)propyl]oxan-3-yl]oxyoxan-2-yl]methyl 4-[5-[[4-[5-[[4-(5-hydroxypentylamino)-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoate
• SMILES (Canonical): CCC(C1C(C(C(C(O1)O)OC2C(=NO)C(C(C(O2)COC(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCO)O)O)O)O)NC
• SMILES (Isomeric): CC[C@H](C1C(C(C(C(O1)O)OC2C(=NO)C(C(C(O2)COC(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCO)O)O)O)O)NC
• InChI: InChI=1S/C42H75N7O17/c1-3-26(43-2)39-37(59)38(60)40(41(61)65-39)66-42-34(49-62)36(58)35(57)27(64-42)25-63-33(56)18-17-32(55)48-22-10-5-9-21-46-29(52)14-13-28(51)44-19-7-4-8-20-45-30(53)15-16-31(54)47-23-11-6-12-24-50/h26-27,35-43,50,57-62H,3-25H2,1-2H3,(H,44,51)(H,45,53)(H,46,52)(H,47,54)(H,48,55)/t26-,27?,35?,36?,37?,38?,39?,40?,41?,42?/m1/s1
• InChI Key: MYHVQAJTLUQFMB-LAEPATLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₅N₇O₁₇
• Molecular Weight: 950.10 g/mol
• Exact Mass: 949.52194395 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -2.95
• H-Bond Acceptor: 19
• H-Bond Donor: 13
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8926	89.26%
Caco-2	-	0.8575	85.75%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6479	64.79%
OATP2B1 inhibitior	-	0.7189	71.89%
OATP1B1 inhibitior	+	0.8430	84.30%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7356	73.56%
P-glycoprotein inhibitior	+	0.7338	73.38%
P-glycoprotein substrate	+	0.6041	60.41%
CYP3A4 substrate	+	0.6816	68.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.9489	94.89%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.7811	78.11%
CYP2D6 inhibition	-	0.8032	80.32%
CYP1A2 inhibition	-	0.8925	89.25%
CYP2C8 inhibition	+	0.5323	53.23%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5868	58.68%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4570	45.70%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8395	83.95%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5851	58.51%
Acute Oral Toxicity (c)	III	0.6043	60.43%
Estrogen receptor binding	+	0.7693	76.93%
Androgen receptor binding	+	0.6225	62.25%
Thyroid receptor binding	+	0.5187	51.87%
Glucocorticoid receptor binding	+	0.6190	61.90%
Aromatase binding	+	0.6946	69.46%
PPAR gamma	+	0.6968	69.68%
Honey bee toxicity	-	0.7682	76.82%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5535	55.35%
Fish aquatic toxicity	-	0.6015	60.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.42%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	96.28%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.70%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.54%	97.21%
CHEMBL226	P30542	Adenosine A1 receptor	93.63%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	90.23%	90.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.23%	92.88%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.84%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	89.30%	91.19%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.31%	95.64%
CHEMBL5255	O00206	Toll-like receptor 4	87.66%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.41%	96.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.25%	94.80%
CHEMBL221	P23219	Cyclooxygenase-1	85.84%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	85.66%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.03%	96.90%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	85.00%	89.23%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.85%	91.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.17%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.16%	97.29%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.91%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	82.83%	100.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	82.16%	81.58%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.64%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.05%	97.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.31%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.13%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189178
• LOTUS: LTS0205889
• wikiData: Q105174928