[(1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	fc66ed4e-f7fc-4a34-bc37-a69d159966e9
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI	InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33+,34+,35-,41+/m1/s1
InChI Key	SWRFKGRMQVLMKA-GZUHAFLJSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₁H₂₈O₂₆
Molecular Weight	936.60 g/mol
Exact Mass	936.08688099 g/mol
Topological Polar Surface Area (TPSA)	444.00 Å²
XlogP	2.10
Atomic LogP (AlogP)	1.65
H-Bond Acceptor	26
H-Bond Donor	15
Rotatable Bonds	2

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6260	62.60%
Caco-2	-	0.8827	88.27%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	+	0.5769	57.69%
OATP1B1 inhibitior	+	0.7197	71.97%
OATP1B3 inhibitior	+	0.9124	91.24%
MATE1 inhibitior	+	0.5800	58.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8802	88.02%
P-glycoprotein inhibitior	+	0.7459	74.59%
P-glycoprotein substrate	-	0.7698	76.98%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	-	0.8626	86.26%
CYP2C19 inhibition	-	0.8499	84.99%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8350	83.50%
CYP2C8 inhibition	+	0.5344	53.44%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8624	86.24%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7969	79.69%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8073	80.73%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.7721	77.21%
Androgen receptor binding	+	0.7318	73.18%
Thyroid receptor binding	-	0.4887	48.87%
Glucocorticoid receptor binding	+	0.5516	55.16%
Aromatase binding	-	0.5674	56.74%
PPAR gamma	+	0.7097	70.97%
Honey bee toxicity	-	0.8346	83.46%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8919	89.19%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.81%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.84%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.78%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.72%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.99%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.80%	99.23%
CHEMBL3194	P02766	Transthyretin	85.67%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.57%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.87%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.43%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.84%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.59%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.36%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.29%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.74%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.82%	97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Vitex trifolia subsp. litoralis