[3,4,5,17,18,19,22,23,34,35-decahydroxy-10,11-dimethyl-8,14,26,31-tetraoxo-10-[1-(4,5,6,7-tetrahydroxy-3-methyl-1-oxo-4H-isochromen-3-yl)-1-(3,4,5-trihydroxybenzoyl)oxyethyl]-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 2c6a2d65-a2d2-4b29-954c-a50ae373251f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,17,18,19,22,23,34,35-decahydroxy-10,11-dimethyl-8,14,26,31-tetraoxo-10-[1-(4,5,6,7-tetrahydroxy-3-methyl-1-oxo-4H-isochromen-3-yl)-1-(3,4,5-trihydroxybenzoyl)oxyethyl]-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1(COC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)OC1(C)C(C)(C8(C(C9=C(C(=C(C=C9C(=O)O8)O)O)O)O)C)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• SMILES (Isomeric): CC1(COC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)OC1(C)C(C)(C8(C(C9=C(C(=C(C=C9C(=O)O8)O)O)O)O)C)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
• InChI: InChI=1S/C59H42O34/c1-56(90-49(80)13-5-18(60)34(67)19(61)6-13)12-87-51(82)15-9-22(64)36(69)39(72)25(15)28-32-30-31-33(55(86)89-46(30)44(77)42(28)75)29(43(76)45(78)47(31)88-54(32)85)26-16(10-23(65)37(70)40(26)73)53(84)93-58(56,3)59(4,92-50(81)14-7-20(62)35(68)21(63)8-14)57(2)48(79)27-17(52(83)91-57)11-24(66)38(71)41(27)74/h5-11,48,60-79H,12H2,1-4H3
• InChI Key: AZBTYCNYKJMLCX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₄₂O₃₄
• Molecular Weight: 1294.90 g/mol
• Exact Mass: 1294.1557484 g/mol
• Topological Polar Surface Area (TPSA): 589.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 34
• H-Bond Donor: 20
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7659	76.59%
Caco-2	-	0.8552	85.52%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6524	65.24%
OATP2B1 inhibitior	-	0.7118	71.18%
OATP1B1 inhibitior	+	0.7780	77.80%
OATP1B3 inhibitior	+	0.8965	89.65%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9532	95.32%
P-glycoprotein inhibitior	+	0.7546	75.46%
P-glycoprotein substrate	+	0.6559	65.59%
CYP3A4 substrate	+	0.7118	71.18%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8604	86.04%
CYP3A4 inhibition	-	0.9052	90.52%
CYP2C9 inhibition	-	0.9447	94.47%
CYP2C19 inhibition	-	0.9353	93.53%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.5585	55.85%
CYP2C8 inhibition	+	0.7950	79.50%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6465	64.65%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7963	79.63%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	+	0.5836	58.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.8317	83.17%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8619	86.19%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8950	89.50%
Acute Oral Toxicity (c)	III	0.6915	69.15%
Estrogen receptor binding	+	0.7837	78.37%
Androgen receptor binding	+	0.7833	78.33%
Thyroid receptor binding	+	0.6080	60.80%
Glucocorticoid receptor binding	+	0.7249	72.49%
Aromatase binding	+	0.6660	66.60%
PPAR gamma	+	0.7442	74.42%
Honey bee toxicity	-	0.7442	74.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9763	97.63%

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	99.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.19%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.72%	89.34%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.60%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.49%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.91%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.59%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.08%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.58%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.81%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.77%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.90%	91.07%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.87%	85.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.42%	83.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.60%	100.00%

Plants that contains it

• Punica granatum

Cross-Links

• PubChem: 16133864
• LOTUS: LTS0006474
• wikiData: Q104921589