[(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-7-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate

Details

• Internal ID: 9da250cd-5557-4ac7-bca7-950def8fe30a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-7-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate
• SMILES (Canonical): CC1CC(C2C(C3C(N2C1)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)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]2[C@H]([C@H]3[C@@H](N2C1)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)OC(=O)C
• InChI: InChI=1S/C47H75NO16/c1-19-14-30(60-23(5)50)33-20(2)32-29(48(33)17-19)16-28-26-9-8-24-15-25(10-12-46(24,6)27(26)11-13-47(28,32)7)61-45-42(64-44-39(56)37(54)35(52)22(4)59-44)40(57)41(31(18-49)62-45)63-43-38(55)36(53)34(51)21(3)58-43/h8,19-22,25-45,49,51-57H,9-18H2,1-7H3/t19-,20-,21-,22-,25-,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46-,47-/m0/s1
• InChI Key: XMZHRQCSOUZPRM-RNEWTTPSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₅NO₁₆
• Molecular Weight: 910.10 g/mol
• Exact Mass: 909.50858530 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 17
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4907	49.07%
Caco-2	-	0.8838	88.38%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6040	60.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8701	87.01%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8627	86.27%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.6245	62.45%
CYP3A4 substrate	+	0.7581	75.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9633	96.33%
CYP2C9 inhibition	-	0.9409	94.09%
CYP2C19 inhibition	-	0.9307	93.07%
CYP2D6 inhibition	-	0.9065	90.65%
CYP1A2 inhibition	-	0.9254	92.54%
CYP2C8 inhibition	+	0.6903	69.03%
CYP inhibitory promiscuity	-	0.8752	87.52%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.5535	55.35%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9124	91.24%
Skin irritation	-	0.6922	69.22%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7599	75.99%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.9093	90.93%
skin sensitisation	-	0.8553	85.53%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4682	46.82%
Acute Oral Toxicity (c)	III	0.7414	74.14%
Estrogen receptor binding	+	0.8588	85.88%
Androgen receptor binding	+	0.7146	71.46%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	+	0.6019	60.19%
Aromatase binding	+	0.6647	66.47%
PPAR gamma	+	0.7835	78.35%
Honey bee toxicity	-	0.5664	56.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.8079	80.79%

Targets

Proven Targets:

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	99.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.71%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.24%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.76%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	92.21%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.98%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.32%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.29%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.94%	97.36%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.89%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.47%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.62%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.63%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.94%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.52%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.24%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.88%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.98%	96.90%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.88%	94.08%
CHEMBL340	P08684	Cytochrome P450 3A4	81.71%	91.19%
CHEMBL5028	O14672	ADAM10	81.23%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.00%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.43%	97.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.15%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.08%	85.14%

Plants that contains it

• Solanum chacoense

Cross-Links

• PubChem: 101699887
• LOTUS: LTS0193592
• wikiData: Q104388012