[3,4-dihydroxy-5-oxo-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: abbdd179-4992-44b3-9ff2-f10dd5fa22b1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
• IUPAC Name: [3,4-dihydroxy-5-oxo-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(=O)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(=O)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/C42H74N6O17/c1-3-26(43-2)39-36(58)37(59)40(41(61)64-39)65-42-38(60)35(57)34(56)27(63-42)25-62-33(55)18-17-32(54)48-22-10-5-9-21-46-29(51)14-13-28(50)44-19-7-4-8-20-45-30(52)15-16-31(53)47-23-11-6-12-24-49/h26-27,34-37,39-43,49,56-59,61H,3-25H2,1-2H3,(H,44,50)(H,45,52)(H,46,51)(H,47,53)(H,48,54)/t26-,27?,34?,35?,36?,37?,39?,40?,41?,42?/m1/s1
• InChI Key: QCFIRTCCAYABCF-LUCFPSIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₄N₆O₁₇
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.51104491 g/mol
• Topological Polar Surface Area (TPSA): 350.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -3.21
• H-Bond Acceptor: 18
• H-Bond Donor: 12
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9010	90.10%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7606	76.06%
OATP2B1 inhibitior	-	0.5786	57.86%
OATP1B1 inhibitior	+	0.8324	83.24%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6527	65.27%
P-glycoprotein inhibitior	+	0.7330	73.30%
P-glycoprotein substrate	+	0.5496	54.96%
CYP3A4 substrate	+	0.6744	67.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8490	84.90%
CYP3A4 inhibition	-	0.9026	90.26%
CYP2C9 inhibition	-	0.9490	94.90%
CYP2C19 inhibition	-	0.9407	94.07%
CYP2D6 inhibition	-	0.8449	84.49%
CYP1A2 inhibition	-	0.9453	94.53%
CYP2C8 inhibition	-	0.5851	58.51%
CYP inhibitory promiscuity	-	0.9522	95.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7040	70.40%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.8007	80.07%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4296	42.96%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5792	57.92%
skin sensitisation	-	0.9016	90.16%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4802	48.02%
Acute Oral Toxicity (c)	III	0.6645	66.45%
Estrogen receptor binding	+	0.7879	78.79%
Androgen receptor binding	+	0.6226	62.26%
Thyroid receptor binding	-	0.5109	51.09%
Glucocorticoid receptor binding	+	0.6168	61.68%
Aromatase binding	+	0.6879	68.79%
PPAR gamma	+	0.6995	69.95%
Honey bee toxicity	-	0.7813	78.13%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5535	55.35%
Fish aquatic toxicity	-	0.7962	79.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.65%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	96.78%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.02%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	93.71%	95.93%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.53%	94.80%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.38%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	92.34%	92.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.24%	95.64%
CHEMBL221	P23219	Cyclooxygenase-1	89.86%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	89.60%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.07%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.70%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.29%	99.23%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	88.02%	89.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.96%	92.88%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.33%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.28%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.12%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.66%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.61%	96.90%
CHEMBL1914	P06276	Butyrylcholinesterase	82.14%	95.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.09%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.31%	97.50%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	80.20%	90.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163112543
• LOTUS: LTS0033059
• wikiData: Q105218205