[6-[4,5-Dihydroxy-6-[4-hydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

Details

• Internal ID: 12622772-b4d7-4b5b-b7e2-d495408f6c77
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [6-[4,5-dihydroxy-6-[4-hydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C54H84O31S3/c1-23(2)11-10-16-53(8)44-27(55)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(63)84-53)80-48-43(35(58)30(20-74-48)85-88(70,71)72)83-45-37(60)36(59)40(24(3)77-45)81-47-39(62)42(34(57)29(79-47)22-76-87(67,68)69)82-46-38(61)41(73-9)33(56)28(78-46)21-75-86(64,65)66/h14,24,26,28-48,56-62H,1,10-13,15-22H2,2-9H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)
• InChI Key: KDIPYEWDEHGPNR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₄O₃₁S₃
• Molecular Weight: 1325.40 g/mol
• Exact Mass: 1324.4158694 g/mol
• Topological Polar Surface Area (TPSA): 484.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -0.73
• H-Bond Acceptor: 28
• H-Bond Donor: 10
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8601	86.01%
Caco-2	-	0.8594	85.94%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5619	56.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8005	80.05%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9424	94.24%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.7727	77.27%
CYP3A4 substrate	+	0.7496	74.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.8379	83.79%
CYP2C9 inhibition	-	0.7358	73.58%
CYP2C19 inhibition	-	0.7003	70.03%
CYP2D6 inhibition	-	0.8695	86.95%
CYP1A2 inhibition	-	0.7326	73.26%
CYP2C8 inhibition	+	0.8102	81.02%
CYP inhibitory promiscuity	-	0.8574	85.74%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5421	54.21%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7596	75.96%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6677	66.77%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	-	0.8510	85.10%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7833	78.33%
Acute Oral Toxicity (c)	III	0.5800	58.00%
Estrogen receptor binding	+	0.6336	63.36%
Androgen receptor binding	+	0.7633	76.33%
Thyroid receptor binding	+	0.7054	70.54%
Glucocorticoid receptor binding	+	0.8058	80.58%
Aromatase binding	+	0.7140	71.40%
PPAR gamma	+	0.8208	82.08%
Honey bee toxicity	-	0.6013	60.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	98.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.80%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.53%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	94.43%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.53%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	89.69%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.89%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.42%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.37%	95.89%
CHEMBL1871	P10275	Androgen Receptor	87.18%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.64%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.47%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.12%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.99%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.95%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.48%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.08%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.67%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.64%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	81.50%	97.05%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.11%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73657225
• LOTUS: LTS0214480
• wikiData: Q104401518