6-Methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-14,15,16,17-tetrol

Details

• Internal ID: e3f24b7d-7afa-42b6-b16b-df0bbbce8556
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-14,15,16,17-tetrol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CCC5(C4(C(C(C(C5O)O)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
• InChI: InChI=1S/C40H68O18/c1-16(15-54-35-31(49)27(45)25(43)22(13-41)55-35)6-11-40(53-5)17(2)24-21(57-40)12-20-18-7-10-39(58-36-32(50)28(46)26(44)23(14-42)56-36)34(52)30(48)29(47)33(51)38(39,4)19(18)8-9-37(20,24)3/h16-36,41-52H,6-15H2,1-5H3
• InChI Key: CMRDVVBDXQNCLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₁₈
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.44056532 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -2.92
• H-Bond Acceptor: 18
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6138	61.38%
Caco-2	-	0.8828	88.28%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8576	85.76%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6818	68.18%
P-glycoprotein inhibitior	+	0.7367	73.67%
P-glycoprotein substrate	+	0.5407	54.07%
CYP3A4 substrate	+	0.7279	72.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8203	82.03%
CYP3A4 inhibition	-	0.9684	96.84%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9122	91.22%
CYP2C8 inhibition	+	0.5919	59.19%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7409	74.09%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7420	74.20%
skin sensitisation	-	0.9403	94.03%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7524	75.24%
Acute Oral Toxicity (c)	I	0.6897	68.97%
Estrogen receptor binding	+	0.7201	72.01%
Androgen receptor binding	+	0.7369	73.69%
Thyroid receptor binding	-	0.5877	58.77%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6459	64.59%
PPAR gamma	+	0.6942	69.42%
Honey bee toxicity	-	0.6315	63.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6995	69.95%

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	98.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.64%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	91.99%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	91.63%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.58%	97.79%
CHEMBL4581	P52732	Kinesin-like protein 1	88.23%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.10%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.14%	97.25%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	87.05%	92.38%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.10%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.80%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.55%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.47%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.98%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.62%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.55%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.46%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.89%	94.75%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.16%	92.78%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.73%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.87%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.70%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.88%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.83%	93.56%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	80.06%	97.25%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.04%	91.03%

Plants that contains it

• Aspidistra elatior
• Dryopteris aitoniana
• Reineckea carnea

Cross-Links

• PubChem: 162973731
• LOTUS: LTS0044915
• wikiData: Q105292844