3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6b-hydroxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one

Details

• Internal ID: 7a8bcc5a-57a7-40b7-a4be-ce81d680606c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6b-hydroxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5C4(CCC(C5=C)C6=CC(=O)OC6)O)C)O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]5[C@@]4(CC[C@@H](C5=C)C6=CC(=O)OC6)O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C41H62O18/c1-16-21(18-10-27(43)53-14-18)7-9-41(52)22-5-4-19-11-20(6-8-40(19,3)24(22)12-23(16)41)56-38-35(51)32(48)36(17(2)55-38)59-39-34(50)31(47)29(45)26(58-39)15-54-37-33(49)30(46)28(44)25(13-42)57-37/h10,17,19-26,28-39,42,44-52H,1,4-9,11-15H2,2-3H3/t17-,19+,20-,21-,22+,23+,24-,25+,26+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-/m0/s1
• InChI Key: YZEABAGHNNNBJE-BNGMKOQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₈
• Molecular Weight: 842.90 g/mol
• Exact Mass: 842.39361512 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -2.12
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8063	80.63%
Caco-2	-	0.8901	89.01%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8083	80.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8785	87.85%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8279	82.79%
P-glycoprotein inhibitior	+	0.7240	72.40%
P-glycoprotein substrate	+	0.6802	68.02%
CYP3A4 substrate	+	0.7299	72.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9010	90.10%
CYP3A4 inhibition	-	0.8964	89.64%
CYP2C9 inhibition	-	0.9089	90.89%
CYP2C19 inhibition	-	0.9082	90.82%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	+	0.5213	52.13%
CYP inhibitory promiscuity	-	0.9225	92.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6298	62.98%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9176	91.76%
Skin irritation	-	0.5405	54.05%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.6282	62.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.8745	87.45%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9052	90.52%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7061	70.61%
Acute Oral Toxicity (c)	I	0.7701	77.01%
Estrogen receptor binding	+	0.8606	86.06%
Androgen receptor binding	+	0.7546	75.46%
Thyroid receptor binding	-	0.6410	64.10%
Glucocorticoid receptor binding	+	0.6557	65.57%
Aromatase binding	+	0.7124	71.24%
PPAR gamma	+	0.7542	75.42%
Honey bee toxicity	-	0.6088	60.88%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9743	97.43%

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	98.90%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.49%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.58%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.66%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	91.00%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.98%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	90.46%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.90%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.47%	96.21%
CHEMBL1871	P10275	Androgen Receptor	89.36%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.09%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.86%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.96%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.82%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.47%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.50%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.75%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.92%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.52%	92.50%

Plants that contains it

• Thevetia ahouai

Cross-Links

• PubChem: 10629357
• LOTUS: LTS0239160
• wikiData: Q105369159