[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Details

• Internal ID: ba8e6c7b-ae21-4b39-80f0-21e03dc425cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• InChI: InChI=1S/C31H50O12/c1-28-8-4-9-29(2,18(28)7-10-31-11-15(5-6-19(28)31)30(3,39)14-31)27(38)43-26-24(22(36)21(35)17(12-32)41-26)42-25-23(37)20(34)16(33)13-40-25/h15-26,32-37,39H,4-14H2,1-3H3
• InChI Key: RAMZOIXSGZNZAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₁₂
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.33022703 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): -0.04
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8608	86.08%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6513	65.13%
OATP2B1 inhibitior	-	0.5867	58.67%
OATP1B1 inhibitior	+	0.8518	85.18%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7722	77.22%
P-glycoprotein inhibitior	+	0.6075	60.75%
P-glycoprotein substrate	-	0.5871	58.71%
CYP3A4 substrate	+	0.7203	72.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.9518	95.18%
CYP2C9 inhibition	-	0.9051	90.51%
CYP2C19 inhibition	-	0.8778	87.78%
CYP2D6 inhibition	-	0.9636	96.36%
CYP1A2 inhibition	-	0.9059	90.59%
CYP2C8 inhibition	-	0.5756	57.56%
CYP inhibitory promiscuity	-	0.9798	97.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7090	70.90%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9338	93.38%
Skin irritation	-	0.6489	64.89%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7293	72.93%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9403	94.03%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8843	88.43%
Acute Oral Toxicity (c)	I	0.6220	62.20%
Estrogen receptor binding	+	0.6803	68.03%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	-	0.5958	59.58%
Glucocorticoid receptor binding	+	0.6186	61.86%
Aromatase binding	+	0.6477	64.77%
PPAR gamma	+	0.5674	56.74%
Honey bee toxicity	-	0.7145	71.45%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8068	80.68%

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	99.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.00%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.75%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.43%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.40%	91.24%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.69%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.22%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.42%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.78%	92.50%
CHEMBL233	P35372	Mu opioid receptor	87.39%	97.93%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.95%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.28%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	85.54%	98.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.43%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.49%	96.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.98%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.82%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.78%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	80.67%	95.93%

Plants that contains it

• Eremosis triflosculosa

Cross-Links

• PubChem: 163093651
• LOTUS: LTS0213344
• wikiData: Q105232726