Ilekudinoside F

Details

• Internal ID: be1d9f10-f7fe-47ae-9171-a71bfb0383c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• InChI: InChI=1S/C65H104O31/c1-24-12-17-65(59(83)96-58-50(44(79)39(74)31(22-68)90-58)93-53-45(80)40(75)35(70)25(2)86-53)19-18-62(7)27(52(65)64(24,9)84)10-11-33-61(6)15-14-34(60(4,5)32(61)13-16-63(33,62)8)91-56-51(95-54-46(81)41(76)36(71)26(3)87-54)48(28(69)23-85-56)92-57-49(43(78)38(73)30(21-67)89-57)94-55-47(82)42(77)37(72)29(20-66)88-55/h10,25-26,28-58,66-82,84H,1,11-23H2,2-9H3/t25-,26-,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-,57-,58-,61-,62+,63+,64+,65-/m0/s1
• InChI Key: RRAZMCQBEZRQIH-KYEPQIAQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₄O₃₁
• Molecular Weight: 1381.50 g/mol
• Exact Mass: 1380.6561565 g/mol
• Topological Polar Surface Area (TPSA): 492.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -4.80
• H-Bond Acceptor: 31
• H-Bond Donor: 18
• Rotatable Bonds: 15

Synonyms

• RefChem:147836
• 243635-67-8
• ((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl) (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5S)-4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
• CHEMBL510013

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7709	77.09%
Caco-2	-	0.8693	86.93%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8311	83.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7522	75.22%
OATP1B3 inhibitior	-	0.5076	50.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.9489	94.89%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	-	0.5307	53.07%
CYP3A4 substrate	+	0.7460	74.60%
CYP2C9 substrate	-	0.7973	79.73%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.8823	88.23%
CYP2C9 inhibition	-	0.8494	84.94%
CYP2C19 inhibition	-	0.8753	87.53%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.8738	87.38%
CYP2C8 inhibition	+	0.7230	72.30%
CYP inhibitory promiscuity	-	0.9674	96.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.5881	58.81%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7920	79.20%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8777	87.77%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.9403	94.03%
Acute Oral Toxicity (c)	III	0.7897	78.97%
Estrogen receptor binding	+	0.7225	72.25%
Androgen receptor binding	+	0.7531	75.31%
Thyroid receptor binding	+	0.6508	65.08%
Glucocorticoid receptor binding	+	0.8018	80.18%
Aromatase binding	+	0.6704	67.04%
PPAR gamma	+	0.8234	82.34%
Honey bee toxicity	-	0.6407	64.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9697	96.97%

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	98.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.32%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.67%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.28%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.56%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.57%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.02%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	84.89%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.69%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.60%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.20%	100.00%
CHEMBL5028	O14672	ADAM10	82.76%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.22%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.23%	92.94%

Plants that contains it

• Ilex kaushue

Cross-Links

• PubChem: 21635826
• NPASS: NPC268184