3,4,5-trihydroxy-2-[[(11S,13R,16S)-4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoic acid

Details

• Internal ID: 0c1d8ced-8214-4bc1-a587-bd1e18977ed7
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 3,4,5-trihydroxy-2-[[(11S,13R,16S)-4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoic acid
• InChI: InChI=1S/C34H26O23/c35-7-18-23(44)28(55-31(49)8-1-12(36)19(40)13(37)2-8)29-34(54-18)57-32(50)9-3-14(38)20(41)16(4-9)52-27-11(33(51)56-29)6-17(22(43)25(27)46)53-26-10(30(47)48)5-15(39)21(42)24(26)45/h1-6,18,23,28-29,34-46H,7H2,(H,47,48)/t18?,23-,28?,29+,34+/m1/s1
• InChI Key: VAFSQSJGIOUDOD-SYQGIZGTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₂₃
• Molecular Weight: 802.60 g/mol
• Exact Mass: 802.08648707 g/mol
• Topological Polar Surface Area (TPSA): 387.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 22
• H-Bond Donor: 13
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4831	48.31%
Caco-2	-	0.8918	89.18%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5095	50.95%
OATP2B1 inhibitior	-	0.5666	56.66%
OATP1B1 inhibitior	+	0.7127	71.27%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8125	81.25%
P-glycoprotein inhibitior	+	0.7115	71.15%
P-glycoprotein substrate	-	0.5156	51.56%
CYP3A4 substrate	+	0.6469	64.69%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9120	91.20%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.8847	88.47%
CYP2D6 inhibition	-	0.9657	96.57%
CYP1A2 inhibition	-	0.9167	91.67%
CYP2C8 inhibition	+	0.8031	80.31%
CYP inhibitory promiscuity	-	0.9241	92.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7403	74.03%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8743	87.43%
Skin irritation	-	0.8154	81.54%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.6023	60.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.8095	80.95%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8637	86.37%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7251	72.51%
Acute Oral Toxicity (c)	III	0.4225	42.25%
Estrogen receptor binding	+	0.7688	76.88%
Androgen receptor binding	+	0.6693	66.93%
Thyroid receptor binding	+	0.5412	54.12%
Glucocorticoid receptor binding	+	0.5513	55.13%
Aromatase binding	-	0.4879	48.79%
PPAR gamma	+	0.7069	70.69%
Honey bee toxicity	-	0.7261	72.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8289	82.89%

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	98.17%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.33%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.01%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.61%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.94%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.80%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.77%	94.00%
CHEMBL3194	P02766	Transthyretin	91.48%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.34%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.31%	94.42%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL1811	P34995	Prostanoid EP1 receptor	89.15%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.71%	95.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.77%	83.57%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.11%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.08%	89.34%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	84.21%	88.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.63%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.41%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	81.35%	94.73%

Plants that contains it

• Tamarix aphylla

Cross-Links

• PubChem: 162817067
• LOTUS: LTS0191472
• wikiData: Q105282691