[5-Hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 4433fa1b-c54e-4d36-8104-15b30c1e7473
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C59H96O28/c1-22-33(65)38(70)42(74)49(80-22)85-46-45(84-50-43(75)39(71)36(68)28(18-60)82-50)34(66)23(2)81-52(46)87-53(77)59-14-13-54(3,4)15-25(59)24-9-10-31-55(5)16-26(62)47(56(6,21-61)30(55)11-12-57(31,7)58(24,8)17-32(59)64)86-51-44(76)40(72)37(69)29(83-51)20-79-48-41(73)35(67)27(63)19-78-48/h9,22-23,25-52,60-76H,10-21H2,1-8H3
• InChI Key: HGFABXVPUAHPDH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₈
• Molecular Weight: 1253.40 g/mol
• Exact Mass: 1252.60881240 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -4.60
• H-Bond Acceptor: 28
• H-Bond Donor: 17
• Rotatable Bonds: 13

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	-	0.8824	88.24%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7893	78.93%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.9297	92.97%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	+	0.6247	62.47%
CYP3A4 substrate	+	0.7333	73.33%
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	+	0.7354	73.54%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7893	78.93%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7977	79.77%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7695	76.95%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7789	77.89%
Androgen receptor binding	+	0.7529	75.29%
Thyroid receptor binding	+	0.6102	61.02%
Glucocorticoid receptor binding	+	0.7877	78.77%
Aromatase binding	+	0.6660	66.60%
PPAR gamma	+	0.8244	82.44%
Honey bee toxicity	-	0.6819	68.19%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.78%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.91%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.90%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.05%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.18%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.10%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.05%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.44%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.25%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	83.30%	94.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.93%	95.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.64%	94.33%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.59%	92.78%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.37%	87.67%
CHEMBL2581	P07339	Cathepsin D	80.99%	98.95%
CHEMBL5028	O14672	ADAM10	80.92%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.77%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.71%	92.50%

Plants that contains it

• Crocosmia masoniorum

Cross-Links

• PubChem: 162915796
• LOTUS: LTS0090703
• wikiData: Q105027712