[6-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

Details

• Internal ID: f9f27b28-74c8-42ce-9d04-3f0966a400bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• InChI: InChI=1S/C56H94O24/c1-23(2)12-11-15-56(10,80-50-45(71)41(67)37(63)31(77-50)22-73-48-43(69)40(66)36(62)29(20-57)76-48)26-13-17-54(8)34(26)27(59)18-32-53(7)16-14-33(60)52(5,6)47(53)28(19-55(32,54)9)75-51-46(42(68)38(64)30(78-51)21-72-25(4)58)79-49-44(70)39(65)35(61)24(3)74-49/h12,24,26-51,57,59-71H,11,13-22H2,1-10H3
• InChI Key: SNPBSTALMDUCRQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₄O₂₄
• Molecular Weight: 1151.30 g/mol
• Exact Mass: 1150.61350386 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.63
• H-Bond Acceptor: 24
• H-Bond Donor: 14
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7719	77.19%
Caco-2	-	0.8875	88.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8134	81.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8143	81.43%
OATP1B3 inhibitior	-	0.2428	24.28%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.9230	92.30%
P-glycoprotein inhibitior	+	0.7485	74.85%
P-glycoprotein substrate	+	0.5566	55.66%
CYP3A4 substrate	+	0.7443	74.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.9469	94.69%
CYP2C9 inhibition	-	0.8637	86.37%
CYP2C19 inhibition	-	0.9118	91.18%
CYP2D6 inhibition	-	0.9391	93.91%
CYP1A2 inhibition	-	0.9069	90.69%
CYP2C8 inhibition	+	0.7410	74.10%
CYP inhibitory promiscuity	-	0.9514	95.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6516	65.16%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.5512	55.12%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7646	76.46%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6904	69.04%
Acute Oral Toxicity (c)	I	0.4409	44.09%
Estrogen receptor binding	+	0.7871	78.71%
Androgen receptor binding	+	0.7428	74.28%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	+	0.7832	78.32%
Aromatase binding	+	0.6404	64.04%
PPAR gamma	+	0.8182	81.82%
Honey bee toxicity	-	0.5621	56.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9413	94.13%

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	98.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.50%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.64%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.11%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.82%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.57%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	93.28%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.62%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	90.90%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.90%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.19%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.12%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.29%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.94%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.91%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.81%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.08%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.30%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	81.91%	94.75%
CHEMBL5028	O14672	ADAM10	81.77%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.49%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.99%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.94%	91.24%
CHEMBL1951	P21397	Monoamine oxidase A	80.25%	91.49%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 85369063
• LOTUS: LTS0152078
• wikiData: Q105256609