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

Details

• Internal ID: 49662826-f4a4-43ad-9151-00b0d4129695
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)40(67)47(33(19-61)78-51)81-54-49(83-52-43(70)39(66)36(63)30(16-58)76-52)48(37(64)31(17-59)77-54)82-53-45(72)41(68)46(32(18-60)79-53)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3
• InChI Key: KDCJQGJICKTTAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₄O₂₇
• Molecular Weight: 1211.30 g/mol
• Exact Mass: 1210.59824772 g/mol
• Topological Polar Surface Area (TPSA): 414.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -4.06
• H-Bond Acceptor: 27
• H-Bond Donor: 15
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5917	59.17%
Caco-2	-	0.8738	87.38%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9207	92.07%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8828	88.28%
P-glycoprotein inhibitior	+	0.7391	73.91%
P-glycoprotein substrate	-	0.6631	66.31%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.6693	66.93%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8169	81.69%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.9625	96.25%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8685	86.85%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.8758	87.58%
Androgen receptor binding	+	0.6940	69.40%
Thyroid receptor binding	+	0.5274	52.74%
Glucocorticoid receptor binding	+	0.6355	63.55%
Aromatase binding	+	0.6343	63.43%
PPAR gamma	+	0.7838	78.38%
Honey bee toxicity	-	0.5186	51.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8210	82.10%

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	98.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.52%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	95.13%	98.10%
CHEMBL233	P35372	Mu opioid receptor	92.43%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.05%	96.61%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.84%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.24%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.94%	92.86%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.18%	89.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.15%	97.86%
CHEMBL226	P30542	Adenosine A1 receptor	88.00%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.83%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	87.31%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.75%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.08%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.79%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.68%	92.94%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.93%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.90%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.88%	95.58%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.61%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.18%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.05%	91.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.98%	93.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.91%	97.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.98%	97.29%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.72%	96.67%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.33%	98.99%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.30%	95.36%

Plants that contains it

• Camassia leichtlinii
• Yucca aloifolia

Cross-Links

• PubChem: 13831868
• LOTUS: LTS0018055
• wikiData: Q105139078