2-[4-Hydroxy-2-(hydroxymethyl)-6-[[6-[1-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: b2d64151-3cf3-4cb1-9fea-2f3a8a9c611c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-[[6-[1-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)C(CC(C)COC9C(C(C(C(O9)CO)O)O)O)OC)C)C)C)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)C(CC(C)COC9C(C(C(C(O9)CO)O)O)O)OC)C)C)C)CO)O)O)O
• InChI: InChI=1S/C52H84O22/c1-20(19-66-47-40(61)39(60)36(57)31(17-53)71-47)14-30(65-7)44-21(2)33-29(70-44)16-28-26-9-8-24-15-25(10-12-51(24,5)27(26)11-13-52(28,33)6)69-50-46(74-49-42(63)38(59)35(56)23(4)68-49)43(64)45(32(18-54)72-50)73-48-41(62)37(58)34(55)22(3)67-48/h8,20,22-23,25-43,45-50,53-64H,9-19H2,1-7H3
• InChI Key: GOKDEZKNKCIMJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.41
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7087	70.87%
Caco-2	-	0.8816	88.16%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8616	86.16%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8513	85.13%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.7115	71.15%
CYP3A4 substrate	+	0.7464	74.64%
CYP2C9 substrate	-	0.8034	80.34%
CYP2D6 substrate	-	0.8356	83.56%
CYP3A4 inhibition	-	0.9573	95.73%
CYP2C9 inhibition	-	0.9148	91.48%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.8921	89.21%
CYP2C8 inhibition	+	0.7730	77.30%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9047	90.47%
Skin irritation	-	0.6120	61.20%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.8537	85.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8268	82.68%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9159	91.59%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9373	93.73%
Acute Oral Toxicity (c)	I	0.4621	46.21%
Estrogen receptor binding	+	0.8614	86.14%
Androgen receptor binding	+	0.7512	75.12%
Thyroid receptor binding	+	0.5811	58.11%
Glucocorticoid receptor binding	+	0.7321	73.21%
Aromatase binding	+	0.7136	71.36%
PPAR gamma	+	0.8026	80.26%
Honey bee toxicity	-	0.5967	59.67%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5148	51.48%
Fish aquatic toxicity	+	0.8970	89.70%

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	98.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.57%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.43%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.16%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.11%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.63%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.05%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.48%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.73%	97.36%
CHEMBL2581	P07339	Cathepsin D	87.69%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.59%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.50%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	85.21%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.54%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	83.84%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.20%	91.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.34%	97.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.03%	96.90%
CHEMBL206	P03372	Estrogen receptor alpha	81.86%	97.64%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.60%	90.24%
CHEMBL237	P41145	Kappa opioid receptor	81.39%	98.10%
CHEMBL325	Q13547	Histone deacetylase 1	80.69%	95.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.67%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.66%	85.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.35%	95.71%
CHEMBL4581	P52732	Kinesin-like protein 1	80.17%	93.18%

Plants that contains it

• Dioscorea panthaica

Cross-Links

• PubChem: 73802116
• LOTUS: LTS0238440
• wikiData: Q105014103