(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: ae95badd-0529-4b44-bd8b-7cb594ef2f0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C64H102O32/c1-23-34(69)41(76)49(94-55-46(81)48(93-53-43(78)36(71)29(68)21-86-53)47(24(2)89-55)92-52-42(77)35(70)28(67)20-85-52)56(88-23)96-58(84)64-15-13-59(3,4)17-26(64)25-9-10-32-60(5)18-27(66)50(63(8,57(82)83)33(60)11-12-62(32,7)61(25,6)14-16-64)95-54-45(80)40(75)38(73)31(91-54)22-87-51-44(79)39(74)37(72)30(19-65)90-51/h9,23-24,26-56,65-81H,10-22H2,1-8H3,(H,82,83)/t23-,24+,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+,60-,61-,62-,63+,64+/m1/s1
• InChI Key: GGKLVDWWCZRHMV-CLRUZEPMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₂O₃₂
• Molecular Weight: 1383.50 g/mol
• Exact Mass: 1382.6354211 g/mol
• Topological Polar Surface Area (TPSA): 509.00 Ų
• XlogP: -4.00
• Atomic LogP (AlogP): -5.02
• 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	+	0.7601	76.01%
Caco-2	-	0.8691	86.91%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8147	81.47%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9454	94.54%
P-glycoprotein inhibitior	+	0.7446	74.46%
P-glycoprotein substrate	+	0.5806	58.06%
CYP3A4 substrate	+	0.7294	72.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7451	74.51%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7689	76.89%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8321	83.21%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7273	72.73%
Androgen receptor binding	+	0.7538	75.38%
Thyroid receptor binding	+	0.6514	65.14%
Glucocorticoid receptor binding	+	0.7860	78.60%
Aromatase binding	+	0.6650	66.50%
PPAR gamma	+	0.8190	81.90%
Honey bee toxicity	-	0.6796	67.96%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9585	95.85%

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	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.34%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.51%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.73%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.09%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.49%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.31%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.09%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	89.06%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.97%	95.50%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.10%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	82.86%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.67%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.59%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.89%	96.90%
CHEMBL5028	O14672	ADAM10	80.78%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.66%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.59%	95.00%

Plants that contains it

• Aster batangensis

Cross-Links

• PubChem: 163055647
• LOTUS: LTS0125990
• wikiData: Q105008160