2-[4,5-Dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 2dee8f4e-b316-43da-aaa6-7af3f05daaef
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9C8C(C(=CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O9)(C)O)C)C)CO)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9C8C(C(=CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O9)(C)O)C)C)CO)C)O)O)O
• InChI: InChI=1S/C57H92O26/c1-21(20-73-50-41(67)39(65)36(62)31(18-58)79-50)8-11-33-57(7,72)49-30(78-33)17-29-27-10-9-25-16-26(12-14-55(25,5)28(27)13-15-56(29,49)6)77-54-48(83-52-43(69)38(64)35(61)23(3)75-52)45(71)47(32(19-59)80-54)82-53-44(70)40(66)46(24(4)76-53)81-51-42(68)37(63)34(60)22(2)74-51/h9,11,21-24,26-32,34-54,58-72H,8,10,12-20H2,1-7H3
• InChI Key: QXBSCWVCPVWXNQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₆
• Molecular Weight: 1193.30 g/mol
• Exact Mass: 1192.58768304 g/mol
• Topological Polar Surface Area (TPSA): 405.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -3.21
• H-Bond Acceptor: 26
• 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	+	0.7196	71.96%
Caco-2	-	0.8795	87.95%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8662	86.62%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8707	87.07%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.6613	66.13%
CYP3A4 substrate	+	0.7449	74.49%
CYP2C9 substrate	-	0.7899	78.99%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7404	74.04%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8114	81.14%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9515	95.15%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8443	84.43%
Androgen receptor binding	+	0.7363	73.63%
Thyroid receptor binding	+	0.6272	62.72%
Glucocorticoid receptor binding	+	0.7755	77.55%
Aromatase binding	+	0.6907	69.07%
PPAR gamma	+	0.8308	83.08%
Honey bee toxicity	-	0.5971	59.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9442	94.42%

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	98.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.70%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.41%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.03%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.19%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.78%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	87.24%	99.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.23%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.85%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.07%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.83%	91.71%
CHEMBL2996	Q05655	Protein kinase C delta	84.33%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.35%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.22%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.36%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.67%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.08%	95.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.66%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.55%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	80.33%	93.18%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.26%	97.36%

Plants that contains it

• Smilax china

Cross-Links

• PubChem: 162889295
• LOTUS: LTS0185781
• wikiData: Q105229513