2-[2-[[17-[6-Hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: d2097e41-54f4-4a21-a24f-08345239d9bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-[[17-[6-hydroperoxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C54H92O24/c1-48(2,78-69)13-10-14-54(9,77-46-41(68)37(64)35(62)28(74-46)23-71-44-39(66)32(59)25(58)22-70-44)53(8)18-17-52(7)43(53)24(57)19-30-50(5)15-12-31(49(3,4)29(50)11-16-51(30,52)6)75-47-42(38(65)34(61)27(21-56)73-47)76-45-40(67)36(63)33(60)26(20-55)72-45/h10,13,24-47,55-69H,11-12,14-23H2,1-9H3
• InChI Key: PBFIYQQMINPDQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₂O₂₄
• Molecular Weight: 1125.30 g/mol
• Exact Mass: 1124.59785380 g/mol
• Topological Polar Surface Area (TPSA): 387.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -1.71
• H-Bond Acceptor: 24
• H-Bond Donor: 15
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5627	56.27%
Caco-2	-	0.8973	89.73%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6365	63.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7992	79.92%
OATP1B3 inhibitior	+	0.8884	88.84%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8369	83.69%
P-glycoprotein inhibitior	+	0.7493	74.93%
P-glycoprotein substrate	+	0.5407	54.07%
CYP3A4 substrate	+	0.7523	75.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.9413	94.13%
CYP2C9 inhibition	-	0.8698	86.98%
CYP2C19 inhibition	-	0.8543	85.43%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.8765	87.65%
CYP2C8 inhibition	+	0.7435	74.35%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6368	63.68%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8998	89.98%
Skin irritation	-	0.6823	68.23%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	-	0.6182	61.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.8258	82.58%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6084	60.84%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7809	78.09%
Acute Oral Toxicity (c)	I	0.4658	46.58%
Estrogen receptor binding	+	0.7683	76.83%
Androgen receptor binding	+	0.7459	74.59%
Thyroid receptor binding	+	0.5931	59.31%
Glucocorticoid receptor binding	+	0.7509	75.09%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.8007	80.07%
Honey bee toxicity	-	0.5925	59.25%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9060	90.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.39%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.43%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.28%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.74%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.92%	94.75%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	91.45%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL1871	P10275	Androgen Receptor	87.17%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.67%	86.33%
CHEMBL259	P32245	Melanocortin receptor 4	86.24%	95.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.55%	91.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.26%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.13%	92.86%
CHEMBL233	P35372	Mu opioid receptor	85.09%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.68%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.57%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.46%	97.28%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.22%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.03%	82.69%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.96%	95.83%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.68%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.48%	97.14%
CHEMBL1914	P06276	Butyrylcholinesterase	82.24%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.18%	92.94%
CHEMBL5028	O14672	ADAM10	81.37%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.78%	91.07%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 162948974
• LOTUS: LTS0258980
• wikiData: Q105205151