16-[5-[4-[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

Details

• Internal ID: c135ef0a-3bd6-42c5-87a7-5b6f9b9aa1fb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(CO2)(CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(CO2)(CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C56H90O28/c1-21-7-10-56(74-18-21)22(2)34-28(84-56)12-27-25-6-5-23-11-24(8-9-53(23,3)26(25)13-33(62)54(27,34)4)75-48-41(69)38(66)43(31(16-59)78-48)80-51-46(83-49-40(68)37(65)35(63)29(14-57)76-49)45(36(64)30(15-58)77-51)82-50-42(70)39(67)44(32(17-60)79-50)81-52-47(71)55(72,19-61)20-73-52/h21-32,34-52,57-61,63-72H,5-20H2,1-4H3
• InChI Key: RQUNMOSURXCNON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₈
• Molecular Weight: 1211.30 g/mol
• Exact Mass: 1210.56186221 g/mol
• Topological Polar Surface Area (TPSA): 431.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -5.27
• H-Bond Acceptor: 28
• H-Bond Donor: 15
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5734	57.34%
Caco-2	-	0.8720	87.20%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8678	86.78%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8665	86.65%
P-glycoprotein inhibitior	+	0.7415	74.15%
P-glycoprotein substrate	+	0.5959	59.59%
CYP3A4 substrate	+	0.7500	75.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.9264	92.64%
CYP2C8 inhibition	+	0.7004	70.04%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9011	90.11%
Skin irritation	-	0.6168	61.68%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8283	82.83%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9422	94.22%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4800	48.00%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.8573	85.73%
Androgen receptor binding	+	0.7468	74.68%
Thyroid receptor binding	+	0.5785	57.85%
Glucocorticoid receptor binding	+	0.7095	70.95%
Aromatase binding	+	0.6300	63.00%
PPAR gamma	+	0.7936	79.36%
Honey bee toxicity	-	0.5540	55.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8173	81.73%

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	97.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.85%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.51%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.28%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.24%	92.94%
CHEMBL4302	P08183	P-glycoprotein 1	90.71%	92.98%
CHEMBL226	P30542	Adenosine A1 receptor	90.01%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.67%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.50%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	89.04%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.62%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	88.51%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.61%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.41%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.07%	89.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	84.25%	98.99%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.24%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.93%	94.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.56%	92.86%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.48%	97.53%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.03%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.80%	93.18%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.01%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.98%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.87%	95.71%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.53%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.45%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.30%	96.90%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.16%	86.92%

Plants that contains it

• Chlorophytum comosum

Cross-Links

• PubChem: 162960441
• LOTUS: LTS0034150
• wikiData: Q105243677