[4,5-Dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylate

Details

• Internal ID: 06bfb10b-fbf5-42e6-bac1-092e950fb4c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)CO)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)CO)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C64H104O30/c1-25-36(69)42(75)47(80)54(86-25)93-51-44(77)41(74)32(23-85-52-46(79)43(76)40(73)31(20-65)88-52)89-57(51)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-56-50(39(72)30(68)22-84-56)92-55-48(81)49(37(70)26(2)87-55)91-53-45(78)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3
• InChI Key: GTUICKMHVRKDMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₄O₃₀
• Molecular Weight: 1353.50 g/mol
• Exact Mass: 1352.66124190 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -4.08
• H-Bond Acceptor: 30
• H-Bond Donor: 17
• 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	-	0.8740	87.40%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.9494	94.94%
P-glycoprotein inhibitior	+	0.7450	74.50%
P-glycoprotein substrate	+	0.5166	51.66%
CYP3A4 substrate	+	0.7408	74.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
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	+	0.7550	75.50%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7682	76.82%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.8585	85.85%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7468	74.68%
Androgen receptor binding	+	0.7473	74.73%
Thyroid receptor binding	+	0.6412	64.12%
Glucocorticoid receptor binding	+	0.8028	80.28%
Aromatase binding	+	0.6800	68.00%
PPAR gamma	+	0.8346	83.46%
Honey bee toxicity	-	0.6667	66.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.52%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.48%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.32%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.27%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.94%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.48%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.83%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.76%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.76%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.10%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL5028	O14672	ADAM10	83.91%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.89%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.28%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.08%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.99%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.70%	92.50%

Plants that contains it

• Elattostachys apetala

Cross-Links

• PubChem: 163084844
• LOTUS: LTS0167321
• wikiData: Q105019479