[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate

Details

• Internal ID: 34d82414-f268-4db9-82f9-8091503bfb90
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate
• InChI: InChI=1S/C56H82O24/c1-24(59)31-16-19-56-54(31,6)48(72-27(4)60)46(76-49(67)28-12-10-9-11-13-28)47-53(5)17-15-30(20-29(53)14-18-55(47,56)80-56)73-35-21-32(68-7)42(25(2)70-35)77-52-41(66)45(69-8)43(26(3)71-52)78-51-40(65)38(63)44(34(23-58)75-51)79-50-39(64)37(62)36(61)33(22-57)74-50/h9-13,25-26,29-48,50-52,57-58,61-66H,14-23H2,1-8H3/t25-,26-,29+,30+,31-,32-,33-,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,50+,51+,52+,53+,54+,55+,56-/m1/s1
• InChI Key: LKCFUIHQVNZJMI-ZDMWUKOVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₂₄
• Molecular Weight: 1139.20 g/mol
• Exact Mass: 1138.51960348 g/mol
• Topological Polar Surface Area (TPSA): 336.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5314	53.14%
Caco-2	-	0.8640	86.40%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6754	67.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8204	82.04%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9544	95.44%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.6914	69.14%
CYP3A4 substrate	+	0.7466	74.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.8470	84.70%
CYP2C9 inhibition	-	0.8246	82.46%
CYP2C19 inhibition	-	0.8059	80.59%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.8620	86.20%
CYP2C8 inhibition	+	0.7666	76.66%
CYP inhibitory promiscuity	-	0.9602	96.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6960	69.60%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.7449	74.49%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8122	81.22%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6973	69.73%
skin sensitisation	-	0.9167	91.67%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7164	71.64%
Acute Oral Toxicity (c)	I	0.5003	50.03%
Estrogen receptor binding	+	0.7825	78.25%
Androgen receptor binding	+	0.7505	75.05%
Thyroid receptor binding	+	0.6802	68.02%
Glucocorticoid receptor binding	+	0.8117	81.17%
Aromatase binding	+	0.6890	68.90%
PPAR gamma	+	0.8424	84.24%
Honey bee toxicity	-	0.6409	64.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9225	92.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.46%	90.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.17%	89.44%
CHEMBL5028	O14672	ADAM10	89.92%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.85%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.90%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.33%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.31%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.06%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.95%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.71%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.69%	91.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.83%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.30%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.15%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.70%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.46%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%

Plants that contains it

• Gongronemopsis tenacissima

Cross-Links

• PubChem: 118724165
• LOTUS: LTS0037369
• wikiData: Q105152975