[3,4-Dihydroxy-6-[[16-hydroxy-6-methoxy-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]icos-18-en-14-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

Details

• Internal ID: e6937c66-26f8-4b3f-a5d1-538a688c8468
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [3,4-dihydroxy-6-[[16-hydroxy-6-methoxy-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]icos-18-en-14-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• InChI: InChI=1S/C48H78O20/c1-20(18-62-43-40(58)38(56)35(53)30(17-49)64-43)10-13-48(60-7)21(2)33-29(68-48)16-28-26-9-8-24-14-25(51)15-32(47(24,6)27(26)11-12-46(28,33)5)66-45-42(39(57)36(54)31(65-45)19-61-23(4)50)67-44-41(59)37(55)34(52)22(3)63-44/h8,20-22,25-45,49,51-59H,9-19H2,1-7H3
• InChI Key: OAFYYFCLWIEHGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₀
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.50864487 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.64
• H-Bond Acceptor: 20
• H-Bond Donor: 10
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8209	82.09%
Caco-2	-	0.8847	88.47%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7965	79.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8399	83.99%
OATP1B3 inhibitior	+	0.9072	90.72%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9406	94.06%
P-glycoprotein inhibitior	+	0.7469	74.69%
P-glycoprotein substrate	+	0.6983	69.83%
CYP3A4 substrate	+	0.7604	76.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.9252	92.52%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.9210	92.10%
CYP2C8 inhibition	+	0.7663	76.63%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5126	51.26%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9059	90.59%
Skin irritation	-	0.5136	51.36%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7367	73.67%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7820	78.20%
skin sensitisation	-	0.9150	91.50%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8127	81.27%
Acute Oral Toxicity (c)	I	0.5199	51.99%
Estrogen receptor binding	+	0.8421	84.21%
Androgen receptor binding	+	0.7342	73.42%
Thyroid receptor binding	-	0.4925	49.25%
Glucocorticoid receptor binding	+	0.7176	71.76%
Aromatase binding	+	0.6678	66.78%
PPAR gamma	+	0.7881	78.81%
Honey bee toxicity	-	0.5850	58.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.8941	89.41%

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	99.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.36%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.66%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.45%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.26%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.78%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.47%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.33%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.80%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	90.23%	92.50%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.28%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.43%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.13%	100.00%
CHEMBL5028	O14672	ADAM10	83.59%	97.50%
CHEMBL1871	P10275	Androgen Receptor	83.48%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.79%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.77%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.58%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.52%	98.46%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.36%	85.14%
CHEMBL1914	P06276	Butyrylcholinesterase	80.03%	95.00%

Plants that contains it

• Ruscus aculeatus

Cross-Links

• PubChem: 85246715
• LOTUS: LTS0036710
• wikiData: Q105188647