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-carboxylic acid

Details

• Internal ID: 0d83fdbf-aa24-4b19-9f2d-2f02dd95c859
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 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-carboxylic acid
• InChI: InChI=1S/C62H100O31/c1-24-35(68)39(72)45(78)52(86-24)93-49-42(75)37(70)29(19-64)88-55(49)89-30-22-84-54(48(38(30)71)92-53-46(79)40(73)36(69)28(18-63)87-53)90-34-11-12-59(5)31(57(34,2)3)10-13-60(6)32(59)9-8-26-27-16-58(4,14-15-62(27,23-65)33(67)17-61(26,60)7)56(82)85-21-25(66)20-83-51-44(77)41(74)43(76)47(91-51)50(80)81/h8,24-25,27-49,51-55,63-79H,9-23H2,1-7H3,(H,80,81)
• InChI Key: MNNFHTNVATXVER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₃₁
• Molecular Weight: 1341.40 g/mol
• Exact Mass: 1340.6248564 g/mol
• Topological Polar Surface Area (TPSA): 500.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -5.13
• H-Bond Acceptor: 30
• H-Bond Donor: 18
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8693	86.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7630	76.30%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9296	92.96%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.6354	63.54%
CYP3A4 substrate	+	0.7504	75.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8825	88.25%
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	+	0.8128	81.28%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8980	89.80%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7124	71.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7849	78.49%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.9629	96.29%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7659	76.59%
Androgen receptor binding	+	0.7544	75.44%
Thyroid receptor binding	+	0.6062	60.62%
Glucocorticoid receptor binding	+	0.7672	76.72%
Aromatase binding	+	0.6750	67.50%
PPAR gamma	+	0.8108	81.08%
Honey bee toxicity	-	0.6119	61.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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	97.52%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.61%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.02%	97.36%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.55%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.06%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.09%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.07%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.30%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.52%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL5028	O14672	ADAM10	85.17%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.99%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.86%	89.67%
CHEMBL1937	Q92769	Histone deacetylase 2	82.78%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.72%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.96%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.45%	95.93%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.72%	95.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.33%	97.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%

Plants that contains it

• Ardisia crenata

Cross-Links

• PubChem: 74396782
• LOTUS: LTS0095515
• wikiData: Q105168472