9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one

Details

• Internal ID: e0c826dd-fc50-49a1-9d4a-fc94c7942414
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
• InChI: InChI=1S/C34H57NO7/c1-17-6-9-27(35(5)15-17)19(3)21-7-8-22-23(18(21)2)13-25-24(22)14-28(37)26-12-20(10-11-34(25,26)4)41-33-32(40)31(39)30(38)29(16-36)42-33/h17-27,29-33,36,38-40H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,29-,30-,31+,32-,33-,34?/m1/s1
• InChI Key: OAWUSFAEJKJJFY-YAEYACCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₇NO₇
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.41350316 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7350	73.50%
Caco-2	-	0.8349	83.49%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Lysosomes	0.5588	55.88%
OATP2B1 inhibitior	-	0.7139	71.39%
OATP1B1 inhibitior	+	0.8505	85.05%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7214	72.14%
P-glycoprotein inhibitior	+	0.6041	60.41%
P-glycoprotein substrate	+	0.5577	55.77%
CYP3A4 substrate	+	0.7317	73.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7972	79.72%
CYP3A4 inhibition	-	0.8908	89.08%
CYP2C9 inhibition	-	0.8806	88.06%
CYP2C19 inhibition	-	0.9092	90.92%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.9512	95.12%
CYP2C8 inhibition	-	0.6680	66.80%
CYP inhibitory promiscuity	-	0.9756	97.56%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5578	55.78%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9346	93.46%
Skin irritation	-	0.7785	77.85%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.7834	78.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.4291	42.91%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.6730	67.30%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8097	80.97%
Acute Oral Toxicity (c)	III	0.5027	50.27%
Estrogen receptor binding	+	0.5923	59.23%
Androgen receptor binding	+	0.7024	70.24%
Thyroid receptor binding	-	0.6520	65.20%
Glucocorticoid receptor binding	-	0.5119	51.19%
Aromatase binding	+	0.5362	53.62%
PPAR gamma	+	0.5241	52.41%
Honey bee toxicity	-	0.6901	69.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.6099	60.99%

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	99.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.65%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.76%	96.77%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL4072	P07858	Cathepsin B	94.34%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.26%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.15%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.35%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.13%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.80%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.42%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	86.07%	98.03%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.02%	95.58%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.51%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.80%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.79%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.70%	89.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.65%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.29%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.43%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	82.10%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.07%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.67%	92.86%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.01%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.77%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.53%	95.89%
CHEMBL202	P00374	Dihydrofolate reductase	80.51%	89.92%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.26%	98.46%
CHEMBL226	P30542	Adenosine A1 receptor	80.06%	95.93%

Plants that contains it

• Fritillaria monantha

Cross-Links

• PubChem: 11968799
• NPASS: NPC205874