2-[4-[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: be6a2ea2-8f68-4c33-b353-3fff8036705b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3(C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)O)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3(C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)O)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
• InChI: InChI=1S/C58H96O30/c1-22(21-78-50-43(72)39(68)35(64)29(16-59)80-50)8-13-58(77-5)23(2)34-28(88-58)15-57(76)27-7-6-24-14-25(9-11-55(24,3)26(27)10-12-56(34,57)4)79-51-46(75)42(71)47(33(20-63)84-51)85-54-49(87-53-45(74)41(70)37(66)31(18-61)82-53)48(38(67)32(19-62)83-54)86-52-44(73)40(69)36(65)30(17-60)81-52/h6,22-23,25-54,59-76H,7-21H2,1-5H3
• InChI Key: ITMGWDKQUUPFJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₆O₃₀
• Molecular Weight: 1273.40 g/mol
• Exact Mass: 1272.59864164 g/mol
• Topological Polar Surface Area (TPSA): 475.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -6.44
• H-Bond Acceptor: 30
• H-Bond Donor: 18
• Rotatable Bonds: 20

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	-	0.8793	87.93%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8560	85.60%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9051	90.51%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.6792	67.92%
CYP3A4 substrate	+	0.7393	73.93%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
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	+	0.7266	72.66%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5094	50.94%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8398	83.98%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7602	76.02%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8128	81.28%
Acute Oral Toxicity (c)	I	0.5855	58.55%
Estrogen receptor binding	+	0.8430	84.30%
Androgen receptor binding	+	0.7630	76.30%
Thyroid receptor binding	+	0.5601	56.01%
Glucocorticoid receptor binding	+	0.7047	70.47%
Aromatase binding	+	0.6693	66.93%
PPAR gamma	+	0.8099	80.99%
Honey bee toxicity	-	0.6289	62.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.34%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.04%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.46%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.20%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.94%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.28%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.09%	89.05%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.83%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.12%	94.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.24%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.37%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.12%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	83.38%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	83.35%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	82.92%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.41%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.28%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.22%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.89%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.44%	97.29%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.88%	94.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.43%	96.90%

Plants that contains it

• Polygonatum odoratum

Cross-Links

• PubChem: 163081578
• LOTUS: LTS0115344
• wikiData: Q105120131