2-[4-Hydroxy-6-[[6-hydroxy-4-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-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c181bb48-23e6-4f2b-866c-e8dfa150acec
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-6-[[6-hydroxy-4-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-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C3(CCC4C(C3CC2(OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)OC)CC=C6C4(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
• SMILES (Isomeric): CC1C2C3(CCC4C(C3CC2(OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)OC)CC=C6C4(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
• InChI: InChI=1S/C52H86O23/c1-21(20-67-45-38(61)37(60)34(57)30(18-53)71-45)10-15-51(65)22(2)44-50(6)14-12-28-27(29(50)17-52(44,66-7)75-51)9-8-25-16-26(11-13-49(25,28)5)70-48-43(74-47-40(63)36(59)33(56)24(4)69-47)41(64)42(31(19-54)72-48)73-46-39(62)35(58)32(55)23(3)68-46/h8,21-24,26-48,53-65H,9-20H2,1-7H3
• InChI Key: SZQBQBMHFAZGPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₃
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.55598899 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -2.01
• H-Bond Acceptor: 23
• H-Bond Donor: 13
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7474	74.74%
Caco-2	-	0.8889	88.89%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8680	86.80%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8494	84.94%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.6983	69.83%
CYP3A4 substrate	+	0.7472	74.72%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9179	91.79%
CYP2C19 inhibition	-	0.9105	91.05%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9105	91.05%
CYP2C8 inhibition	+	0.7392	73.92%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5094	50.94%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9025	90.25%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8251	82.51%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8935	89.35%
Acute Oral Toxicity (c)	I	0.5855	58.55%
Estrogen receptor binding	+	0.8400	84.00%
Androgen receptor binding	+	0.7469	74.69%
Thyroid receptor binding	+	0.5825	58.25%
Glucocorticoid receptor binding	+	0.7239	72.39%
Aromatase binding	+	0.6876	68.76%
PPAR gamma	+	0.8096	80.96%
Honey bee toxicity	-	0.6090	60.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8517	85.17%

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	98.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.56%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.60%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.29%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.93%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.11%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.24%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.82%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.44%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.15%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.51%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	84.35%	97.79%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.07%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.01%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	83.20%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.79%	91.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.34%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.33%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.28%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.81%	98.46%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.57%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	80.42%	94.73%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 162961198
• LOTUS: LTS0158572
• wikiData: Q105264320