[1-[4-[4-[5-Hydroxy-4-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-3-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate

Details

• Internal ID: 29407584-b3de-456f-82be-c09515047651
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [1-[4-[4-[5-hydroxy-4-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-3-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate
• SMILES (Canonical): CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(C=C1)OC2C(C(C(C(O2)C)OC)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)OC5CC(C(C(O5)C)OC)O)OC)OC)OC)OC(=O)C(C)CCC
• SMILES (Isomeric): CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(C=C1)OC2C(C(C(C(O2)C)OC)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)OC5CC(C(C(O5)C)OC)O)OC)OC)OC)OC(=O)C(C)CCC
• InChI: InChI=1S/C61H104O21/c1-17-22-34(5)57(65)77-42(25-21-20-24-33(4)45(19-3)67-11)31-43(78-58(66)35(6)23-18-2)30-40-26-28-41(29-27-40)79-59-56(72-16)53(50(69-13)39(10)76-59)82-61-55(71-15)52(48(64)37(8)75-61)81-60-54(70-14)51(47(63)36(7)74-60)80-46-32-44(62)49(68-12)38(9)73-46/h26-29,33-39,42-56,59-64H,17-25,30-32H2,1-16H3
• InChI Key: BAURFOKBHKXORK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₄O₂₁
• Molecular Weight: 1173.50 g/mol
• Exact Mass: 1172.70701032 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.00
• H-Bond Acceptor: 21
• H-Bond Donor: 3
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9138	91.38%
Caco-2	-	0.8619	86.19%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7833	78.33%
OATP2B1 inhibitior	-	0.8678	86.78%
OATP1B1 inhibitior	+	0.8590	85.90%
OATP1B3 inhibitior	-	0.2599	25.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9958	99.58%
P-glycoprotein inhibitior	+	0.7502	75.02%
P-glycoprotein substrate	+	0.7830	78.30%
CYP3A4 substrate	+	0.7094	70.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.5810	58.10%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.7782	77.82%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.8613	86.13%
CYP2C8 inhibition	+	0.6169	61.69%
CYP inhibitory promiscuity	-	0.9387	93.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7066	70.66%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7754	77.54%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5878	58.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8316	83.16%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	-	0.9236	92.36%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7611	76.11%
Acute Oral Toxicity (c)	III	0.5704	57.04%
Estrogen receptor binding	+	0.8126	81.26%
Androgen receptor binding	+	0.6893	68.93%
Thyroid receptor binding	+	0.6014	60.14%
Glucocorticoid receptor binding	+	0.7990	79.90%
Aromatase binding	+	0.5765	57.65%
PPAR gamma	+	0.8145	81.45%
Honey bee toxicity	-	0.6640	66.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9641	96.41%

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	99.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.45%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.49%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.90%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.33%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.02%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.94%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.89%	90.71%
CHEMBL3837	P07711	Cathepsin L	88.19%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.92%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.55%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	87.33%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.21%	97.36%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.04%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.73%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.43%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.86%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.69%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.57%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.32%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.69%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.58%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062549
• LOTUS: LTS0237502
• wikiData: Q105100421