2-[6-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: f6e94b07-4846-49a2-bb09-7276e5bb095b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[6-[3,5-dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,24-27,29-41,48-58H,10-21H2,1-7H3
• InChI Key: JIHQJAJJWXKVPN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 17
• H-Bond Donor: 11
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7084	70.84%
Caco-2	-	0.8845	88.45%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7876	78.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8507	85.07%
OATP1B3 inhibitior	-	0.4367	43.67%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8192	81.92%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.5512	55.12%
CYP3A4 substrate	+	0.7265	72.65%
CYP2C9 substrate	-	0.8140	81.40%
CYP2D6 substrate	-	0.8390	83.90%
CYP3A4 inhibition	-	0.9345	93.45%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.8988	89.88%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.8923	89.23%
CYP2C8 inhibition	+	0.6884	68.84%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6252	62.52%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9059	90.59%
Skin irritation	-	0.6425	64.25%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.6824	68.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6881	68.81%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7177	71.77%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.9403	94.03%
Acute Oral Toxicity (c)	III	0.7434	74.34%
Estrogen receptor binding	+	0.8074	80.74%
Androgen receptor binding	+	0.7460	74.60%
Thyroid receptor binding	-	0.5289	52.89%
Glucocorticoid receptor binding	+	0.6721	67.21%
Aromatase binding	+	0.6435	64.35%
PPAR gamma	+	0.7831	78.31%
Honey bee toxicity	-	0.5973	59.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9174	91.74%

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	98.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.47%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.07%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.18%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.05%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.54%	97.25%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.36%	97.53%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.80%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.97%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.66%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.08%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.87%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.62%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.24%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.16%	95.83%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.15%	92.78%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 73798307
• LOTUS: LTS0033780
• wikiData: Q105129062