Mallophenol B

Details

• Internal ID: 0039f05d-2880-48e8-97ab-8ca5a0210ed7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)(C)C
• InChI: InChI=1S/C26H34O12/c1-12-7-15(27)10-25(3,4)26(12,35)6-5-13(2)37-24-22(33)21(32)20(31)18(38-24)11-36-23(34)14-8-16(28)19(30)17(29)9-14/h5-9,13,18,20-22,24,28-33,35H,10-11H2,1-4H3/b6-5+/t13-,18-,20-,21+,22-,24-,26-/m1/s1
• InChI Key: CFHLLMJNDISYRP-XIXHQSTFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₂
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.20502652 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7002	70.02%
Caco-2	-	0.8550	85.50%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7899	78.99%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.7394	73.94%
OATP1B3 inhibitior	+	0.8818	88.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6718	67.18%
P-glycoprotein inhibitior	-	0.4424	44.24%
P-glycoprotein substrate	-	0.6834	68.34%
CYP3A4 substrate	+	0.6818	68.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.8365	83.65%
CYP2C9 inhibition	+	0.6199	61.99%
CYP2C19 inhibition	-	0.5164	51.64%
CYP2D6 inhibition	-	0.8782	87.82%
CYP1A2 inhibition	+	0.6115	61.15%
CYP2C8 inhibition	+	0.4703	47.03%
CYP inhibitory promiscuity	-	0.6245	62.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6505	65.05%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.8110	81.10%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4619	46.19%
Micronuclear	-	0.6226	62.26%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.7034	70.34%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9715	97.15%
Acute Oral Toxicity (c)	III	0.6660	66.60%
Estrogen receptor binding	+	0.6823	68.23%
Androgen receptor binding	+	0.6877	68.77%
Thyroid receptor binding	+	0.6380	63.80%
Glucocorticoid receptor binding	+	0.6610	66.10%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.8195	81.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9857	98.57%

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	99.57%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.15%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.76%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	92.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.91%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.60%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.78%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.38%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	89.19%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.32%	83.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.72%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	86.02%	94.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	85.79%	80.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.66%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.52%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.24%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.57%	91.07%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.56%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.12%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.82%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.73%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.33%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.18%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.16%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.14%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.64%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.97%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.17%	96.95%

Plants that contains it

• Bobgunnia madagascariensis
• Calodendrum capense
• Croton caudatus
• Elaeocarpus fuscoides
• Jacobaea adonidifolia
• Macaranga tanarius
• Mallotus peltatus
• Meconopsis horridula
• Oxera splendida
• Stevia eupatoria
• Vitex pinnata

Cross-Links

• PubChem: 11156928
• NPASS: NPC5622
• LOTUS: LTS0150851
• wikiData: Q104956558