6-[10-[5-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 983350b3-a686-4cb0-b590-b0e46c990089
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[10-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(CC4(C(C3(C)CO)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)C)C)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(CC4(C(C3(C)CO)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)C)C)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O
• InChI: InChI=1S/C62H98O32/c1-24-40(89-49-38(74)41(28(67)17-83-49)90-52-44(76)60(81,20-64)22-85-52)42(91-53-45(77)61(82,21-65)23-86-53)39(75)51(87-24)88-29-18-84-48(36(72)33(29)69)93-46-27(66)15-56(4)30(57(46,5)19-63)10-11-58(6)31(56)9-8-25-26-14-55(2,3)12-13-62(26,32(68)16-59(25,58)7)54(80)94-50-37(73)34(70)35(71)43(92-50)47(78)79/h8,24,26-46,48-53,63-77,81-82H,9-23H2,1-7H3,(H,78,79)
• InChI Key: TTZPUSOGVHGOKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₈O₃₂
• Molecular Weight: 1355.40 g/mol
• Exact Mass: 1354.6041209 g/mol
• Topological Polar Surface Area (TPSA): 509.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -5.79
• H-Bond Acceptor: 31
• H-Bond Donor: 18
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8427	84.27%
Caco-2	-	0.8622	86.22%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8733	87.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7824	78.24%
OATP1B3 inhibitior	+	0.8381	83.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9546	95.46%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.7086	70.86%
CYP3A4 substrate	+	0.7427	74.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.8187	81.87%
CYP2C9 inhibition	-	0.8372	83.72%
CYP2C19 inhibition	-	0.9259	92.59%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9133	91.33%
CYP2C8 inhibition	+	0.8102	81.02%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4689	46.89%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8968	89.68%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7674	76.74%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6944	69.44%
skin sensitisation	-	0.9098	90.98%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6713	67.13%
Acute Oral Toxicity (c)	III	0.6742	67.42%
Estrogen receptor binding	+	0.6975	69.75%
Androgen receptor binding	+	0.7634	76.34%
Thyroid receptor binding	+	0.6974	69.74%
Glucocorticoid receptor binding	+	0.7970	79.70%
Aromatase binding	+	0.7107	71.07%
PPAR gamma	+	0.8209	82.09%
Honey bee toxicity	-	0.6633	66.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9692	96.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.64%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.74%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.35%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	94.11%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.16%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.43%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.65%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.92%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.99%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.13%	91.07%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.90%	87.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.54%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.34%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.89%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.36%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.51%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.83%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.71%	92.78%
CHEMBL5028	O14672	ADAM10	81.51%	97.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.95%	97.53%
CHEMBL4530	P00488	Coagulation factor XIII	80.64%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.47%	93.00%

Plants that contains it

• Paronychia argentea

Cross-Links

• PubChem: 162975335
• LOTUS: LTS0220144
• wikiData: Q105264603