[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 1-hydroxy-10-[5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: db7a132a-a091-4fd0-8dac-92735ae8269b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 1-hydroxy-10-[5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O
• InChI: InChI=1S/C64H104O31/c1-24-11-16-64(58(82)95-57-49(93-53-45(79)40(74)35(69)25(2)87-53)43(77)39(73)31(90-57)23-86-52-44(78)36(70)27(67)21-84-52)18-17-61(6)26(51(64)63(24,8)83)9-10-33-60(5)14-13-34(59(3,4)32(60)12-15-62(33,61)7)91-56-50(94-55-47(81)42(76)38(72)30(20-66)89-55)48(28(68)22-85-56)92-54-46(80)41(75)37(71)29(19-65)88-54/h9,24-25,27-57,65-81,83H,10-23H2,1-8H3
• InChI Key: JXJHHBCQWJJKSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₄O₃₁
• Molecular Weight: 1369.50 g/mol
• Exact Mass: 1368.6561565 g/mol
• Topological Polar Surface Area (TPSA): 492.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -5.11
• H-Bond Acceptor: 31
• H-Bond Donor: 18
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7884	78.84%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.8767	87.67%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.5198	51.98%
CYP3A4 substrate	+	0.7433	74.33%
CYP2C9 substrate	-	0.7973	79.73%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.7263	72.63%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7569	75.69%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.9334	93.34%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7583	75.83%
Androgen receptor binding	+	0.7509	75.09%
Thyroid receptor binding	+	0.6416	64.16%
Glucocorticoid receptor binding	+	0.7990	79.90%
Aromatase binding	+	0.6511	65.11%
PPAR gamma	+	0.8263	82.63%
Honey bee toxicity	-	0.6533	65.33%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9411	94.11%

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	97.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.56%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.15%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.14%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.85%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.86%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	88.37%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.89%	86.92%
CHEMBL5028	O14672	ADAM10	83.82%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.29%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.47%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.07%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.20%	94.00%

Plants that contains it

• Ilex crenata

Cross-Links

• PubChem: 162940199
• LOTUS: LTS0140964
• wikiData: Q105136601