Ph(-2)[Ph(-4)]6-deoxy-Ido(a1-6)[Ph(-2)]Glc(b)-O-galloyl

Details

• Internal ID: c8505732-abd2-4708-ab0f-57489a961899
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6S)-4-hydroxy-6-methyl-3,5-diphenoxyoxan-2-yl]oxymethyl]-3-phenoxyoxan-2-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC4=CC=CC=C4)O)O)OC5=CC=CC=C5)O)OC6=CC=CC=C6
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC4=CC=CC=C4)O)O)OC5=CC=CC=C5)O)OC6=CC=CC=C6
• InChI: InChI=1S/C37H38O14/c1-20-32(47-22-11-5-2-6-12-22)31(43)34(49-24-15-9-4-10-16-24)36(46-20)45-19-27-29(41)30(42)33(48-23-13-7-3-8-14-23)37(50-27)51-35(44)21-17-25(38)28(40)26(39)18-21/h2-18,20,27,29-34,36-43H,19H2,1H3/t20-,27+,29+,30-,31-,32+,33+,34+,36+,37-/m0/s1
• InChI Key: ZMYFMSIYZALUEF-RLKSFVMISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈O₁₄
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.22615588 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7453	74.53%
Caco-2	-	0.8748	87.48%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7714	77.14%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.7312	73.12%
OATP1B3 inhibitior	+	0.9051	90.51%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8477	84.77%
P-glycoprotein inhibitior	+	0.6316	63.16%
P-glycoprotein substrate	-	0.7325	73.25%
CYP3A4 substrate	+	0.6127	61.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	-	0.8977	89.77%
CYP2C9 inhibition	-	0.8766	87.66%
CYP2C19 inhibition	-	0.9200	92.00%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8977	89.77%
CYP2C8 inhibition	+	0.6462	64.62%
CYP inhibitory promiscuity	-	0.7186	71.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7044	70.44%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9086	90.86%
Skin irritation	-	0.8327	83.27%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8207	82.07%
Micronuclear	+	0.6166	61.66%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8862	88.62%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.9563	95.63%
Acute Oral Toxicity (c)	III	0.7968	79.68%
Estrogen receptor binding	+	0.8007	80.07%
Androgen receptor binding	+	0.5603	56.03%
Thyroid receptor binding	+	0.6007	60.07%
Glucocorticoid receptor binding	+	0.6754	67.54%
Aromatase binding	-	0.4850	48.50%
PPAR gamma	+	0.7016	70.16%
Honey bee toxicity	-	0.8970	89.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8564	85.64%

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	99.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.59%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.70%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.16%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.56%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.31%	89.00%
CHEMBL4208	P20618	Proteasome component C5	87.48%	90.00%
CHEMBL3194	P02766	Transthyretin	84.57%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.77%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.28%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.73%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.69%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.02%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.25%	95.64%

Plants that contains it

• Mimusops elengi

Cross-Links

• PubChem: 163036203
• LOTUS: LTS0224886
• wikiData: Q105379825