Xcxwmhrrisfuff-xngpzlstsa-

Details

• Internal ID: acce8153-fa75-449e-9a32-3232f2f27046
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1'R,3S,3aR,4'R,5'S,6R,6aS,23'R,25'S,26'R,35'R,36'R,37'R)-3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C2C(O1)(C3(C(=O)O2)C45CC(=O)C(O3)(C6(C4C7=C(O6)C(=C(C=C7C(=O)OC8C9C(C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@@H]9[C@@H]([C@@H](COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)O[C@H]8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O)O
• InChI: InChI=1S/C47H34O32/c48-13-1-9(2-14(49)24(13)55)36(61)77-40-33-32-30(19(72-40)8-70-37(62)10-3-15(50)25(56)28(59)21(10)22-11(38(63)73-32)4-16(51)26(57)29(22)60)75-41(65)43-6-20(54)45(67,79-44(43)42(66)76-35-18(53)7-71-47(35,44)69)46(68)34(43)23-12(39(64)74-33)5-17(52)27(58)31(23)78-46/h1-5,18-19,30,32-35,40,48-53,55-60,67-69H,6-8H2/t18-,19+,30+,32-,33+,34+,35+,40-,43-,44+,45+,46+,47-/m0/s1
• InChI Key: XCXWMHRRISFUFF-XNGPZLSTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₃₄O₃₂
• Molecular Weight: 1110.80 g/mol
• Exact Mass: 1110.1033189 g/mol
• Topological Polar Surface Area (TPSA): 515.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.87
• H-Bond Acceptor: 32
• H-Bond Donor: 15
• Rotatable Bonds: 2

Synonyms

• XCXWMHRRISFUFF-XNGPZLSTSA-
• InChI=1/C47H34O32/c48-13-1-9(2-14(49)24(13)55)36(61)77-40-33-32-30(19(72-40)8-70-37(62)10-3-15(50)25(56)28(59)21(10)22-11(38(63)73-32)4-16(51)26(57)29(22)60)75-41(65)43-6-20(54)45(67,79-44(43)42(66)76-35-18(53)7-71-47(35,44)69)46(68)34(43)23-12(39(64)74-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6092	60.92%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5870	58.70%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.7721	77.21%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7177	71.77%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	+	0.7451	74.51%
CYP3A4 substrate	+	0.7219	72.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.8843	88.43%
CYP2C19 inhibition	-	0.8025	80.25%
CYP2D6 inhibition	-	0.8896	88.96%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	+	0.7895	78.95%
CYP inhibitory promiscuity	-	0.9386	93.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4978	49.78%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.8105	81.05%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6765	67.65%
Micronuclear	+	0.7733	77.33%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8313	83.13%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5182	51.82%
Acute Oral Toxicity (c)	III	0.5453	54.53%
Estrogen receptor binding	+	0.8044	80.44%
Androgen receptor binding	+	0.7737	77.37%
Thyroid receptor binding	+	0.5410	54.10%
Glucocorticoid receptor binding	+	0.5678	56.78%
Aromatase binding	+	0.6198	61.98%
PPAR gamma	+	0.7525	75.25%
Honey bee toxicity	-	0.6770	67.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8771	87.71%

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	99.39%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.84%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.37%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.92%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.73%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.30%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.22%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	89.88%	91.19%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.80%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.44%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.49%	96.95%
CHEMBL1781	P11387	DNA topoisomerase I	86.52%	97.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.98%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.81%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.61%	93.03%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.04%	94.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.95%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.83%	91.71%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	81.51%	95.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.10%	92.62%

Plants that contains it

• Actiniopteris radiata
• Aframomum limbatum
• Aglaia laxiflora
• Andrographis paniculata
• Aristolochia zollingeriana
• Artemisia carvifolia
• Balanophora involucrata
• Bartramia pomiformis
• Beilschmiedia anacardioides
• Callicarpa maingayi
• Cedrus libani
• Cephalaria kotschyi
• Cephalaria uralensis
• Cercidiphyllum japonicum
• Cerinthe minor
• Craspidospermum verticillatum
• Crotalaria aegyptiaca
• Dicoma capensis
• Digitalis isabelliana
• Dioscorea japonica
• Ehretia dicksonii
• Elaeocarpus sylvestris
• Ericameria parryi
• Euphorbia turczaninowii
• Geranium sylvaticum
• Geranium thunbergii
• Haplophyllum ferganicum
• Hypericum ascyron
• Ixeris stolonifera
• Jacobaea renardii
• Khaya ivorensis
• Khaya senegalensis
• Larix gmelinii var. gmelinii
• Lotus japonicus
• Lupinus verbasciformis
• Mallotus japonicus
• Melaleuca rhaphiophylla
• Scopolia carniolica
• Senna siamea
• Sextonia rubra
• Sonchus ortunoi
• Styrax ferrugineus
• Triaenophora rupestris
• Vincetoxicum hirundinaria
• Virola multinervia

Cross-Links

• PubChem: 21636130
• NPASS: NPC180474
• LOTUS: LTS0170429
• wikiData: Q105325519