(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	7ce909e1-a057-4d6a-8b31-2db056cdeb4d
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
SMILES (Isomeric)	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@H]([C@@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@H](O9)C)O)O)O)C)C)C)NC1
InChI	InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22-,24+,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+,43+,44+,45-/m1/s1
InChI Key	MBWUSSKCCUMJHO-NKFYXOETSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₅H₇₃NO₁₅
Molecular Weight	868.10 g/mol
Exact Mass	867.49802062 g/mol
Topological Polar Surface Area (TPSA)	239.00 Å²
XlogP	1.10
Atomic LogP (AlogP)	0.81
H-Bond Acceptor	16
H-Bond Donor	9
Rotatable Bonds	7

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8227	82.27%
Caco-2	-	0.8848	88.48%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5883	58.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8997	89.97%
P-glycoprotein inhibitior	+	0.7278	72.78%
P-glycoprotein substrate	+	0.5510	55.10%
CYP3A4 substrate	+	0.7414	74.14%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9497	94.97%
CYP2C9 inhibition	-	0.9216	92.16%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7270	72.70%
CYP inhibitory promiscuity	-	0.8790	87.90%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4623	46.23%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8001	80.01%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.8526	85.26%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8339	83.39%
Acute Oral Toxicity (c)	III	0.6991	69.91%
Estrogen receptor binding	+	0.8556	85.56%
Androgen receptor binding	+	0.6458	64.58%
Thyroid receptor binding	-	0.5478	54.78%
Glucocorticoid receptor binding	+	0.5778	57.78%
Aromatase binding	+	0.6970	69.70%
PPAR gamma	+	0.7428	74.28%
Honey bee toxicity	-	0.6165	61.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7285	72.85%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.28%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.38%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.27%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.36%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.30%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.71%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.82%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.01%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.49%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	84.84%	95.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.41%	94.50%
CHEMBL2581	P07339	Cathepsin D	82.67%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	82.54%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	82.46%	94.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.27%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.93%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.88%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.98%	100.00%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.63%	96.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.