CID 21573759

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	051ef1a5-9ab1-44ed-9790-9a3dccb7956f
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-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]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)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)C)C)NC1
InChI	InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1
InChI Key	KRQDMAXNTWLTDZ-HCTICQNOSA-N
Popularity	7 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₉H₆₃NO₁₁
Molecular Weight	721.90 g/mol
Exact Mass	721.44011183 g/mol
Topological Polar Surface Area (TPSA)	180.00 Å²
XlogP	2.10
Atomic LogP (AlogP)	1.96
H-Bond Acceptor	12
H-Bond Donor	7
Rotatable Bonds	5

Synonyms

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32449-98-2

C39H63NO11

C39-H63-N-O11

|A2-Solamargine

CHEMBL446743

SCHEMBL3158089

HY-N2322

MFCD29049450

AKOS030528264

MS-31237

There are more than 10 synonyms. If you wish to see them all click here.

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	-	0.8805	88.05%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5883	58.83%
OATP2B1 inhibitior	-	0.8663	86.63%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6221	62.21%
P-glycoprotein inhibitior	+	0.7033	70.33%
P-glycoprotein substrate	+	0.5500	55.00%
CYP3A4 substrate	+	0.7378	73.78%
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	+	0.7121	71.21%
CYP inhibitory promiscuity	-	0.8790	87.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4623	46.23%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.9070	90.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7514	75.14%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.9478	94.78%
skin sensitisation	-	0.8526	85.26%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8635	86.35%
Acute Oral Toxicity (c)	III	0.6991	69.91%
Estrogen receptor binding	+	0.8243	82.43%
Androgen receptor binding	+	0.6237	62.37%
Thyroid receptor binding	-	0.6038	60.38%
Glucocorticoid receptor binding	+	0.5776	57.76%
Aromatase binding	+	0.6904	69.04%
PPAR gamma	+	0.6967	69.67%
Honey bee toxicity	-	0.6185	61.85%
Biodegradation	-	0.7750	77.50%
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	98.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.28%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.11%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.81%	97.25%
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%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.87%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.71%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.67%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.54%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.93%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.61%	97.79%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.93%	92.94%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.63%	96.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.59%	91.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.47%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.42%	97.50%

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.

Achillea millefolium

Alcea nudiflora

Alocasia macrorrhizos

Anaphalis margaritacea

Chloranthus holostegius

Clerodendrum infortunatum

Corydalis crystallina

Eucalyptus campanulata