Mallotusinin

Details

• Internal ID: 2c582e3e-7fec-4c4c-8657-903b3411cb47
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9S,27R,29S,30R)-2,3,14,15,16,19,20,21,35,36-decahydroxy-6,11,24,32-tetraoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33,35,37-dodecaen-29-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-54H,7H2/t19-,31-,34+,35-,41+/m1/s1
• InChI Key: SHIKPQXKXYEXCO-RWKQGRNFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₂₆O₂₅
• Molecular Weight: 918.60 g/mol
• Exact Mass: 918.07631631 g/mol
• Topological Polar Surface Area (TPSA): 417.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 25
• H-Bond Donor: 13
• Rotatable Bonds: 2

Synonyms

• SCHEMBL3248542
• SHIKPQXKXYEXCO-RWKQGRNFSA-
• [decahydroxy(tetraoxo)[?]yl] 3,4,5-trihydroxybenzoate
• InChI=1/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7660	76.60%
Caco-2	-	0.8806	88.06%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7109	71.09%
OATP2B1 inhibitior	+	0.5774	57.74%
OATP1B1 inhibitior	+	0.7459	74.59%
OATP1B3 inhibitior	+	0.9134	91.34%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8904	89.04%
P-glycoprotein inhibitior	+	0.7585	75.85%
P-glycoprotein substrate	-	0.6074	60.74%
CYP3A4 substrate	+	0.6249	62.49%
CYP2C9 substrate	-	0.8059	80.59%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	-	0.7885	78.85%
CYP2C9 inhibition	-	0.7569	75.69%
CYP2C19 inhibition	-	0.6946	69.46%
CYP2D6 inhibition	-	0.8850	88.50%
CYP1A2 inhibition	-	0.7339	73.39%
CYP2C8 inhibition	+	0.6636	66.36%
CYP inhibitory promiscuity	-	0.8019	80.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6038	60.38%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8691	86.91%
Skin irritation	-	0.7829	78.29%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	+	0.5536	55.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.8051	80.51%
Micronuclear	+	0.8133	81.33%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7784	77.84%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8782	87.82%
Acute Oral Toxicity (c)	III	0.5354	53.54%
Estrogen receptor binding	+	0.8008	80.08%
Androgen receptor binding	+	0.7458	74.58%
Thyroid receptor binding	+	0.5273	52.73%
Glucocorticoid receptor binding	+	0.6090	60.90%
Aromatase binding	-	0.5223	52.23%
PPAR gamma	+	0.7470	74.70%
Honey bee toxicity	-	0.7600	76.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9202	92.02%

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	98.95%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.85%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.46%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.79%	83.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.59%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.15%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.74%	99.23%
CHEMBL3194	P02766	Transthyretin	90.07%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	89.90%	91.49%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.01%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.15%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.84%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.53%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.22%	91.19%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.88%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.52%	96.21%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.97%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.00%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.88%	92.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.40%	94.42%

Plants that contains it

• Acalypha hispida
• Aframomum limbatum
• Andrographis paniculata
• Aristolochia zollingeriana
• Balanophora involucrata
• Bartramia pomiformis
• Beilschmiedia anacardioides
• Cedrus libani
• Cephalaria kotschyi
• Cerinthe minor
• Craspidospermum verticillatum
• Dioscorea japonica
• Ehretia dicksonii
• Euphorbia helioscopia
• Euphorbia humifusa
• Hypericum ascyron
• Ixeris stolonifera
• Jacobaea renardii
• Khaya ivorensis
• Khaya senegalensis
• Larix gmelinii var. gmelinii
• Lotus japonicus
• Lupinus verbasciformis
• Mallotus japonicus
• Melaleuca rhaphiophylla
• Phyllanthus emblica
• Senna siamea
• Sextonia rubra
• Triaenophora rupestris
• Virola multinervia

Cross-Links

• PubChem: 514180
• NPASS: NPC86136
• LOTUS: LTS0231544
• wikiData: Q104396777