(2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-hydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9b8406d5-680a-4a91-9664-003f254157cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1R,2R,5R,7S,10R,11R,13R,15R,17S,18S,21R)-7-hydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C36H60O8/c1-19(2)15-20-17-36(8,44-31-30(41)29(40)28(39)23(18-37)43-31)21-9-13-35(7)27(21)22(42-20)16-25-33(5)12-11-26(38)32(3,4)24(33)10-14-34(25,35)6/h15,20-31,37-41H,9-14,16-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
• InChI Key: ZFJJTGYIYCRRJM-LOZVPELFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₀O₈
• Molecular Weight: 620.90 g/mol
• Exact Mass: 620.42881887 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7768	77.68%
Caco-2	-	0.8284	82.84%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6899	68.99%
OATP2B1 inhibitior	-	0.7242	72.42%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.8585	85.85%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5536	55.36%
P-glycoprotein inhibitior	+	0.6770	67.70%
P-glycoprotein substrate	-	0.7794	77.94%
CYP3A4 substrate	+	0.7325	73.25%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8331	83.31%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.7605	76.05%
CYP2C19 inhibition	-	0.8857	88.57%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.8710	87.10%
CYP2C8 inhibition	+	0.6214	62.14%
CYP inhibitory promiscuity	-	0.9230	92.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6781	67.81%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9283	92.83%
Skin irritation	-	0.5654	56.54%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8373	83.73%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7147	71.47%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7935	79.35%
Acute Oral Toxicity (c)	I	0.4914	49.14%
Estrogen receptor binding	+	0.5748	57.48%
Androgen receptor binding	+	0.7478	74.78%
Thyroid receptor binding	-	0.5283	52.83%
Glucocorticoid receptor binding	+	0.6369	63.69%
Aromatase binding	+	0.7057	70.57%
PPAR gamma	+	0.6730	67.30%
Honey bee toxicity	-	0.5542	55.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9410	94.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.44%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.15%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.25%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	90.62%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.42%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.28%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.12%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.42%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.22%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.77%	82.69%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.20%	91.24%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.13%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.90%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.58%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.64%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.15%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.10%	94.33%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.06%	97.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.27%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.70%	89.00%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 73055308
• NPASS: NPC59451