2-[3-Hydroxy-2-(hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: cabe4ce1-a5d5-4389-81b2-fc3bf1cb7983
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3-hydroxy-2-(hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)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)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)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)C)C)OC1
• InChI: InChI=1S/C45H74O19/c1-18-5-10-45(57-17-18)19(2)30-26(64-45)13-23-21-12-25(24-11-20(49)6-8-43(24,3)22(21)7-9-44(23,30)4)58-42-39(63-41-37(56)35(54)32(51)28(15-47)60-41)38(33(52)29(16-48)61-42)62-40-36(55)34(53)31(50)27(14-46)59-40/h18-42,46-56H,5-17H2,1-4H3
• InChI Key: PWDURICQVNBLNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₉
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.48243013 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -1.76
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8826	88.26%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7668	76.68%
P-glycoprotein inhibitior	+	0.7223	72.23%
P-glycoprotein substrate	-	0.6648	66.48%
CYP3A4 substrate	+	0.7438	74.38%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.6623	66.23%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9131	91.31%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7391	73.91%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6269	62.69%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.7393	73.93%
Androgen receptor binding	+	0.6829	68.29%
Thyroid receptor binding	-	0.6125	61.25%
Glucocorticoid receptor binding	-	0.5231	52.31%
Aromatase binding	+	0.6458	64.58%
PPAR gamma	+	0.6617	66.17%
Honey bee toxicity	-	0.5481	54.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	97.12%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.18%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.55%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	92.60%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	90.21%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.10%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.08%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.45%	95.58%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.19%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.14%	95.93%
CHEMBL233	P35372	Mu opioid receptor	88.96%	97.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.30%	97.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.19%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.82%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.62%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.93%	92.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.35%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.27%	89.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.53%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.48%	97.31%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.91%	97.28%
CHEMBL259	P32245	Melanocortin receptor 4	83.56%	95.38%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	83.33%	96.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.38%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.41%	91.24%
CHEMBL249	P25103	Neurokinin 1 receptor	81.22%	99.17%

Plants that contains it

• Camassia cusickii

Cross-Links

• PubChem: 162975959
• LOTUS: LTS0172087
• wikiData: Q105215779