[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 21,27,28,29,32,33,34-heptahydroxy-5,6,12,12,19-pentamethyl-24,37-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxymethyl]-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate

Details

• Internal ID: 9066ffcd-e8a1-4354-8bce-e08a68269aa6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 21,27,28,29,32,33,34-heptahydroxy-5,6,12,12,19-pentamethyl-24,37-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxymethyl]-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate
• InChI: InChI=1S/C57H68O23/c1-52(2)10-12-56(51(75)80-50-45(71)44(70)41(67)33(20-58)78-50)13-11-54(4)26(27(56)18-52)6-7-34-53(3)19-32(63)46-57(35(53)8-9-55(34,54)5,21-76-47(72)23-14-28(59)38(64)29(60)15-23)22-77-48(73)24-16-30(61)39(65)42(68)36(24)37-25(49(74)79-46)17-31(62)40(66)43(37)69/h6,14-17,27,32-35,41,44-46,50,58-71H,7-13,18-22H2,1-5H3
• InChI Key: MATHFHYNLBDCNN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₆₈O₂₃
• Molecular Weight: 1121.10 g/mol
• Exact Mass: 1120.41513841 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 23
• H-Bond Donor: 14
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8482	84.82%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8102	81.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7449	74.49%
OATP1B3 inhibitior	-	0.3214	32.14%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.8737	87.37%
P-glycoprotein inhibitior	+	0.7482	74.82%
P-glycoprotein substrate	+	0.6471	64.71%
CYP3A4 substrate	+	0.7402	74.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8501	85.01%
CYP3A4 inhibition	-	0.7468	74.68%
CYP2C9 inhibition	-	0.8055	80.55%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.6870	68.70%
CYP2C8 inhibition	+	0.8120	81.20%
CYP inhibitory promiscuity	-	0.9453	94.53%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.7155	71.55%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7226	72.26%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8879	88.79%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8612	86.12%
Acute Oral Toxicity (c)	III	0.6290	62.90%
Estrogen receptor binding	+	0.7334	73.34%
Androgen receptor binding	+	0.7649	76.49%
Thyroid receptor binding	+	0.5987	59.87%
Glucocorticoid receptor binding	+	0.7452	74.52%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.8018	80.18%
Honey bee toxicity	-	0.6990	69.90%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.9948	99.48%

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	99.84%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.68%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.02%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.70%	96.21%
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.36%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.29%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.05%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.72%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.42%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.10%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.01%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.83%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.78%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	84.95%	95.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.64%	89.34%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.41%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.12%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.87%	91.07%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.66%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.12%	99.17%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.36%	96.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.04%	91.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.84%	97.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.40%	96.95%

Plants that contains it

• Castanopsis sieboldii

Cross-Links

• PubChem: 14105936
• LOTUS: LTS0034070
• wikiData: Q105160507