2-[5-Hydroxy-6-(hydroxymethyl)-2-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: ead946e3-1a79-4cf0-8112-ec5d98040d02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC=C(C)CCC=C(C)CCC=C(C)CO)CO)O)OC3C(C(C(CO3)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC=C(C)CCC=C(C)CCC=C(C)CO)CO)O)OC3C(C(C(CO3)O)O)O)O)O)O
• InChI: InChI=1S/C32H54O15/c1-16(8-6-10-18(3)13-33)7-5-9-17(2)11-12-42-32-29(47-31-27(41)25(39)22(36)19(4)44-31)28(24(38)21(14-34)45-32)46-30-26(40)23(37)20(35)15-43-30/h7,10-11,19-41H,5-6,8-9,12-15H2,1-4H3
• InChI Key: LUSOWXUFOKEPID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₅
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.34627101 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.49
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7219	72.19%
Caco-2	-	0.8703	87.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7864	78.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.8682	86.82%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7286	72.86%
P-glycoprotein inhibitior	-	0.4334	43.34%
P-glycoprotein substrate	-	0.6372	63.72%
CYP3A4 substrate	+	0.6574	65.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.8657	86.57%
CYP2C9 inhibition	-	0.9211	92.11%
CYP2C19 inhibition	-	0.8574	85.74%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.8883	88.83%
CYP2C8 inhibition	-	0.6169	61.69%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7213	72.13%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9244	92.44%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6528	65.28%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9021	90.21%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8662	86.62%
Acute Oral Toxicity (c)	III	0.6487	64.87%
Estrogen receptor binding	+	0.7234	72.34%
Androgen receptor binding	-	0.5711	57.11%
Thyroid receptor binding	-	0.5675	56.75%
Glucocorticoid receptor binding	-	0.5404	54.04%
Aromatase binding	+	0.6045	60.45%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.6909	69.09%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8598	85.98%

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	97.84%	91.11%
CHEMBL3589	P55263	Adenosine kinase	93.52%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.19%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	87.11%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	86.93%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.05%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.29%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.89%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.48%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.76%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.70%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.69%	92.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.59%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.50%	86.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.28%	80.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.35%	95.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.25%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.08%	97.25%

Plants that contains it

• Sapindus trifoliatus

Cross-Links

• PubChem: 163052222
• LOTUS: LTS0054193
• wikiData: Q105157621