[18,19-Dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] benzoate

Details

• Internal ID: c979edc1-422d-40be-9072-75fc9b0b2f06
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [18,19-dihydroxy-6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] benzoate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC(C5(C4(CC(C(C5)OC(=O)C6=CC=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC(C5(C4(CC(C(C5)OC(=O)C6=CC=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• InChI: InChI=1S/C47H72O18/c1-22(21-60-42-39(55)37(53)35(51)31(19-48)63-42)11-14-47(59-5)23(2)34-28(65-47)16-27-25-15-33(50)46(58)18-30(61-41(57)24-9-7-6-8-10-24)29(17-45(46,4)26(25)12-13-44(27,34)3)62-43-40(56)38(54)36(52)32(20-49)64-43/h6-10,22-23,25-40,42-43,48-56,58H,11-21H2,1-5H3
• InChI Key: MPIOEXVUTWALPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₁₈
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.47186544 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): -0.03
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6385	63.85%
Caco-2	-	0.8797	87.97%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6906	69.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8483	84.83%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8094	80.94%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.6637	66.37%
CYP3A4 substrate	+	0.7553	75.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.8752	87.52%
CYP2C9 inhibition	-	0.9101	91.01%
CYP2C19 inhibition	-	0.8907	89.07%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.9126	91.26%
CYP2C8 inhibition	+	0.7831	78.31%
CYP inhibitory promiscuity	-	0.9605	96.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6225	62.25%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.6906	69.06%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8192	81.92%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6505	65.05%
skin sensitisation	-	0.9315	93.15%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8530	85.30%
Acute Oral Toxicity (c)	I	0.5567	55.67%
Estrogen receptor binding	+	0.8094	80.94%
Androgen receptor binding	+	0.7500	75.00%
Thyroid receptor binding	+	0.5384	53.84%
Glucocorticoid receptor binding	+	0.7212	72.12%
Aromatase binding	+	0.5882	58.82%
PPAR gamma	+	0.8028	80.28%
Honey bee toxicity	-	0.6305	63.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.8507	85.07%

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	98.71%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.40%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	96.40%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.60%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.48%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.27%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.99%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	93.96%	92.98%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.35%	96.61%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	89.79%	94.97%
CHEMBL5028	O14672	ADAM10	89.40%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.52%	83.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.43%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.70%	97.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.53%	96.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.25%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.16%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.74%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.65%	94.62%
CHEMBL226	P30542	Adenosine A1 receptor	82.13%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.55%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.01%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.01%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.57%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.54%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.31%	89.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.12%	92.67%

Plants that contains it

• Allium giganteum

Cross-Links

• PubChem: 85125244
• LOTUS: LTS0229449
• wikiData: Q105169549