[(1R,4S,5S,6S,9S,10S,13R,14R)-6-[(2R,4R,5S,6S)-4-methoxy-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-9,13-dimethyl-17-oxo-14-[(5-oxo-2H-furan-3-yl)methyl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl acetate

Details

• Internal ID: 16366656-23be-4cad-9886-b7a5e4a45a30
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: [(1R,4S,5S,6S,9S,10S,13R,14R)-6-[(2R,4R,5S,6S)-4-methoxy-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-9,13-dimethyl-17-oxo-14-[(5-oxo-2H-furan-3-yl)methyl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2COC(=O)C)CCC45C3CCC(C4=O)(C(CC5)CC6=CC(=O)OC6)C)C)OC)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[C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@H]2COC(=O)C)CC[C@]45[C@H]3CC[C@@](C4=O)([C@H](CC5)CC6=CC(=O)OC6)C)C)OC)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/C46H70O19/c1-21-40(65-42-39(55)37(53)35(51)30(64-42)20-60-41-38(54)36(52)34(50)29(17-47)63-41)28(57-5)16-33(61-21)62-27-8-10-45(4)26(25(27)19-58-22(2)48)7-13-46-12-6-24(14-23-15-32(49)59-18-23)44(3,43(46)56)11-9-31(45)46/h15,21,24-31,33-42,47,50-55H,6-14,16-20H2,1-5H3/t21-,24+,25+,26-,27-,28+,29+,30+,31-,33-,34+,35+,36-,37-,38+,39+,40-,41+,42-,44+,45-,46+/m0/s1
• InChI Key: YCTXOSWJWQOZEU-WCCSUTOUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₉
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.45113000 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.18
• H-Bond Acceptor: 19
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6902	69.02%
Caco-2	-	0.8775	87.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8197	81.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8337	83.37%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5771	57.71%
BSEP inhibitior	+	0.8443	84.43%
P-glycoprotein inhibitior	+	0.7505	75.05%
P-glycoprotein substrate	+	0.6768	67.68%
CYP3A4 substrate	+	0.7494	74.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8928	89.28%
CYP3A4 inhibition	-	0.9328	93.28%
CYP2C9 inhibition	-	0.9126	91.26%
CYP2C19 inhibition	-	0.9125	91.25%
CYP2D6 inhibition	-	0.9488	94.88%
CYP1A2 inhibition	-	0.8999	89.99%
CYP2C8 inhibition	+	0.6873	68.73%
CYP inhibitory promiscuity	-	0.9339	93.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5613	56.13%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.5756	57.56%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7396	73.96%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6440	64.40%
skin sensitisation	-	0.9230	92.30%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6902	69.02%
Acute Oral Toxicity (c)	I	0.6238	62.38%
Estrogen receptor binding	+	0.8372	83.72%
Androgen receptor binding	+	0.7542	75.42%
Thyroid receptor binding	-	0.5143	51.43%
Glucocorticoid receptor binding	+	0.7572	75.72%
Aromatase binding	+	0.6498	64.98%
PPAR gamma	+	0.8156	81.56%
Honey bee toxicity	-	0.6108	61.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9422	94.22%

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	98.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.54%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	95.86%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.40%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.78%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.58%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.10%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.56%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	88.25%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL5028	O14672	ADAM10	85.50%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.97%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.42%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.22%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.87%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.81%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.41%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.36%	91.19%

Plants that contains it

• Parepigynum funingense

Cross-Links

• PubChem: 101254625
• LOTUS: LTS0080097
• wikiData: Q105346492