2-[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: fc44ea99-8424-46c5-9d27-475a187c6f54
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(CO9)(CO)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(CO9)(CO)O)O)C)C)C)OC1
• InChI: InChI=1S/C44H70O16/c1-20-8-13-44(54-17-20)21(2)30-28(60-44)15-27-25-7-6-23-14-24(9-11-41(23,4)26(25)10-12-42(27,30)5)56-39-36(59-40-37(51)43(52,18-46)19-53-40)34(50)35(29(16-45)57-39)58-38-33(49)32(48)31(47)22(3)55-38/h6,20-22,24-40,45-52H,7-19H2,1-5H3
• InChI Key: RTLANRPJEQKKFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₆
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.46638614 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8889	88.89%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8985	89.85%
P-glycoprotein inhibitior	+	0.7297	72.97%
P-glycoprotein substrate	+	0.6019	60.19%
CYP3A4 substrate	+	0.7546	75.46%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7902	79.02%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9150	91.50%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7585	75.85%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7100	71.00%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8523	85.23%
Androgen receptor binding	+	0.7386	73.86%
Thyroid receptor binding	-	0.5643	56.43%
Glucocorticoid receptor binding	+	0.5760	57.60%
Aromatase binding	+	0.6966	69.66%
PPAR gamma	+	0.7484	74.84%
Honey bee toxicity	-	0.5640	56.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9176	91.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	99.27%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.89%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.64%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.36%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.26%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.08%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.42%	94.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.41%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.39%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.76%	92.94%
CHEMBL1914	P06276	Butyrylcholinesterase	87.65%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.64%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.18%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.95%	86.92%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.43%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.79%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	84.36%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.21%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.96%	98.99%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.50%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.71%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.61%	91.24%
CHEMBL325	Q13547	Histone deacetylase 1	81.21%	95.92%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.03%	94.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.00%	96.90%
CHEMBL2581	P07339	Cathepsin D	80.86%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.56%	96.61%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.55%	95.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.53%	92.32%

Plants that contains it

• Costus afer

Cross-Links

• PubChem: 163043933
• LOTUS: LTS0161049
• wikiData: Q105245204