16-[5-[4,5-Dihydroxy-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-6,15-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

Details

• Internal ID: 6f969f8f-4030-4811-bc61-dee34eefe65f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-[4,5-dihydroxy-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-6,15-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
• SMILES (Canonical): CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• InChI: InChI=1S/C51H84O26/c1-18(17-69-45-40(65)36(61)33(58)27(13-52)71-45)7-8-51(68)19(2)32-26(77-51)10-23-21-6-5-20-9-25(24(56)12-49(20,3)22(21)11-31(57)50(23,32)4)70-46-42(67)39(64)43(30(16-55)74-46)75-48-44(38(63)35(60)29(15-54)73-48)76-47-41(66)37(62)34(59)28(14-53)72-47/h18-30,32-48,52-56,58-68H,5-17H2,1-4H3
• InChI Key: ROGMPCCJPUMPFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₆
• Molecular Weight: 1113.20 g/mol
• Exact Mass: 1112.52508278 g/mol
• Topological Polar Surface Area (TPSA): 424.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -5.81
• H-Bond Acceptor: 26
• H-Bond Donor: 16
• Rotatable Bonds: 16

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	-	0.8840	88.40%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	0.8754	87.54%
OATP1B1 inhibitior	+	0.8434	84.34%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.6965	69.65%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	+	0.6116	61.16%
CYP3A4 substrate	+	0.7393	73.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8547	85.47%
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	+	0.5927	59.27%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9034	90.34%
Skin irritation	-	0.6168	61.68%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.8078	80.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7670	76.70%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7324	73.24%
skin sensitisation	-	0.9422	94.22%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7050	70.50%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.8504	85.04%
Androgen receptor binding	+	0.7181	71.81%
Thyroid receptor binding	+	0.5176	51.76%
Glucocorticoid receptor binding	+	0.6969	69.69%
Aromatase binding	+	0.6601	66.01%
PPAR gamma	+	0.7949	79.49%
Honey bee toxicity	-	0.5824	58.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	98.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	95.01%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.70%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.27%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.81%	97.29%
CHEMBL1937	Q92769	Histone deacetylase 2	88.30%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	87.89%	93.18%
CHEMBL4302	P08183	P-glycoprotein 1	87.66%	92.98%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.79%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.77%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.79%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.46%	92.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.32%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	84.17%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.92%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.57%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	82.37%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.55%	96.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.05%	98.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.99%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.62%	97.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.26%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162976027
• LOTUS: LTS0257786
• wikiData: Q105242204