[(1'R,3aS,4'R,5'S,6R,6aR,23'R,25'S,26'R,37'S)-3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',38'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,40'-3,6,21,24,27,42-hexaoxanonacyclo[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

Details

• Internal ID: b0cb2f92-4c73-4175-8f42-20500c96ba47
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1'R,3aS,4'R,5'S,6R,6aR,23'R,25'S,26'R,37'S)-3,6a,10',11',12',15',16',17',31',32',36',37'-dodecahydroxy-2',5,7',20',28',38'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,40'-3,6,21,24,27,42-hexaoxanonacyclo[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(CC4(C(=O)CC35C6C4(OC7=C6C(=CC(=C7O)O)C(=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)C(=O)O2)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@@]8(CC(=O)[C@](C7(O6)O)(C[C@@]89C(=O)O[C@@H]2[C@@]9(OCC2O)O)O)C(=O)O3)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C48H36O31/c49-14-1-10(2-15(50)25(14)56)37(62)78-41-34-33-31(20(73-41)8-71-38(63)11-3-16(51)26(57)29(60)22(11)23-12(39(64)74-33)4-17(52)27(58)30(23)61)76-42(66)44-6-21(55)46(68,9-45(44)43(67)77-36-19(54)7-72-48(36,45)70)47(69)35(44)24-13(40(65)75-34)5-18(53)28(59)32(24)79-47/h1-5,19-20,31,33-36,41,49-54,56-61,68-70H,6-9H2/t19?,20-,31-,33+,34-,35?,36+,41+,44+,45-,46+,47?,48+/m1/s1
• InChI Key: MRCVTOCCIUZECE-KMLGUNRISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₆O₃₁
• Molecular Weight: 1108.80 g/mol
• Exact Mass: 1108.12405435 g/mol
• Topological Polar Surface Area (TPSA): 506.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.21
• H-Bond Acceptor: 31
• H-Bond Donor: 15
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6593	65.93%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6718	67.18%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.7806	78.06%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7586	75.86%
P-glycoprotein inhibitior	+	0.7392	73.92%
P-glycoprotein substrate	+	0.7463	74.63%
CYP3A4 substrate	+	0.7266	72.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.8772	87.72%
CYP2C9 inhibition	-	0.8991	89.91%
CYP2C19 inhibition	-	0.7591	75.91%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.8747	87.47%
CYP2C8 inhibition	+	0.7879	78.79%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5371	53.71%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.8199	81.99%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	+	0.6046	60.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6822	68.22%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5198	51.98%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5894	58.94%
Acute Oral Toxicity (c)	III	0.4987	49.87%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.7739	77.39%
Thyroid receptor binding	+	0.5421	54.21%
Glucocorticoid receptor binding	+	0.5709	57.09%
Aromatase binding	+	0.6235	62.35%
PPAR gamma	+	0.7523	75.23%
Honey bee toxicity	-	0.6766	67.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9646	96.46%

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	99.22%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.26%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.71%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.60%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.05%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.43%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.78%	96.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.74%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.11%	92.94%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.01%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.49%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.50%	91.19%
CHEMBL1781	P11387	DNA topoisomerase I	85.41%	97.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.12%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.89%	97.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.48%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.59%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.18%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.15%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	81.58%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.31%	99.15%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 44576136
• NPASS: NPC76264