(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,18-triol

Details

• Internal ID: 882b621c-731a-4934-92be-64dac224e1e6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,18-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5(C4(CC(C(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)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@]5([C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)O)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C63H106O36/c1-21(20-87-54-45(80)41(76)36(71)29(14-64)89-54)5-10-63(86)22(2)35-27(99-63)11-25-23-6-9-62(85)13-28(26(70)12-61(62,4)24(23)7-8-60(25,35)3)88-55-48(83)44(79)50(34(19-69)94-55)95-59-53(52(40(75)33(18-68)93-59)97-57-47(82)43(78)38(73)31(16-66)91-57)98-58-49(84)51(39(74)32(17-67)92-58)96-56-46(81)42(77)37(72)30(15-65)90-56/h21-59,64-86H,5-20H2,1-4H3/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61-,62-,63-/m1/s1
• InChI Key: CEYXTYKXXLDNGD-PTWLFCSJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₆O₃₆
• Molecular Weight: 1439.50 g/mol
• Exact Mass: 1438.6463797 g/mol
• Topological Polar Surface Area (TPSA): 585.00 Ų
• XlogP: -7.00
• Atomic LogP (AlogP): -10.22
• H-Bond Acceptor: 36
• H-Bond Donor: 23
• Rotatable Bonds: 22

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	-	0.8724	87.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.8081	80.81%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.6147	61.47%
CYP3A4 substrate	+	0.7544	75.44%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.8398	83.98%
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	+	0.6832	68.32%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7878	78.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8212	82.12%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8118	81.18%
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	-	0.9313	93.13%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.8446	84.46%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	+	0.5659	56.59%
Glucocorticoid receptor binding	+	0.6709	67.09%
Aromatase binding	+	0.6527	65.27%
PPAR gamma	+	0.7895	78.95%
Honey bee toxicity	-	0.5698	56.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	98.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.24%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.83%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.44%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.87%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	94.64%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.15%	96.21%
CHEMBL4302	P08183	P-glycoprotein 1	92.49%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.14%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.06%	95.58%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.70%	97.29%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.67%	97.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.09%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	89.60%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.40%	91.24%
CHEMBL220	P22303	Acetylcholinesterase	89.13%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.35%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	88.05%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.76%	91.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.42%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.32%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.81%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.45%	93.56%
CHEMBL206	P03372	Estrogen receptor alpha	86.43%	97.64%
CHEMBL4581	P52732	Kinesin-like protein 1	86.06%	93.18%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	85.81%	87.38%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.17%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.03%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.93%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.82%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.81%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	84.49%	97.79%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.87%	92.78%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.83%	95.36%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.76%	92.88%
CHEMBL5255	O00206	Toll-like receptor 4	83.41%	92.50%
CHEMBL259	P32245	Melanocortin receptor 4	82.96%	95.38%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.56%	96.67%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.19%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.08%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.74%	85.14%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	81.52%	92.38%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.62%	92.32%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 59052312
• NPASS: NPC297084