Methyl 6-[3-[10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylate

Details

• Internal ID: 6124e0ff-9bae-48f1-894d-743a82a66698
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl 6-[3-[10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)C(=O)OCC(COC1C(C(C(C(O1)C(=O)OC)O)O)O)O)CO)O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(CC9)(C)C(=O)OCC(COC1C(C(C(C(O1)C(=O)OC)O)O)O)O)CO)O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C63H102O31/c1-25-36(69)40(73)46(79)53(87-25)94-50-43(76)38(71)30(20-65)89-56(50)90-31-23-85-55(49(39(31)72)93-54-47(80)41(74)37(70)29(19-64)88-54)91-35-12-13-60(5)32(58(35,2)3)11-14-61(6)33(60)10-9-27-28-17-59(4,15-16-63(28,24-66)34(68)18-62(27,61)7)57(82)86-22-26(67)21-84-52-45(78)42(75)44(77)48(92-52)51(81)83-8/h9,25-26,28-50,52-56,64-80H,10-24H2,1-8H3
• InChI Key: IAKNMUWRYBFBML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₂O₃₁
• Molecular Weight: 1355.50 g/mol
• Exact Mass: 1354.6405065 g/mol
• Topological Polar Surface Area (TPSA): 489.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -5.04
• H-Bond Acceptor: 31
• H-Bond Donor: 17
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7524	75.24%
Caco-2	-	0.8679	86.79%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8446	84.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7653	76.53%
OATP1B3 inhibitior	-	0.3173	31.73%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9383	93.83%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.6821	68.21%
CYP3A4 substrate	+	0.7569	75.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.8504	85.04%
CYP2C9 inhibition	-	0.8702	87.02%
CYP2C19 inhibition	-	0.9017	90.17%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.9011	90.11%
CYP2C8 inhibition	+	0.8146	81.46%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5934	59.34%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.6306	63.06%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.6924	69.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7762	77.62%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8954	89.54%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.9177	91.77%
Acute Oral Toxicity (c)	III	0.7499	74.99%
Estrogen receptor binding	+	0.7589	75.89%
Androgen receptor binding	+	0.7567	75.67%
Thyroid receptor binding	+	0.6265	62.65%
Glucocorticoid receptor binding	+	0.7762	77.62%
Aromatase binding	+	0.6718	67.18%
PPAR gamma	+	0.8164	81.64%
Honey bee toxicity	-	0.5943	59.43%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9235	92.35%

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	98.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.43%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.33%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.21%	96.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.45%	97.36%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.93%	89.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.85%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.77%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.98%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.50%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.18%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.02%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.86%	100.00%
CHEMBL5028	O14672	ADAM10	84.00%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.76%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.40%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.37%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.16%	91.19%

Plants that contains it

• Ardisia crenata

Cross-Links

• PubChem: 73826765
• LOTUS: LTS0253898
• wikiData: Q105036174