Stachyurin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	bb63eab8-e947-4baf-bd39-0f652aa70809
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
SMILES (Isomeric)	C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI	InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2
InChI Key	MMQXBTULXAEKQE-UHFFFAOYSA-N
Popularity	19 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₄₁H₂₈O₂₆
Molecular Weight	936.60 g/mol
Exact Mass	936.08688099 g/mol
Topological Polar Surface Area (TPSA)	455.00 Å²
XlogP	1.20
Atomic LogP (AlogP)	1.34
H-Bond Acceptor	26
H-Bond Donor	16
Rotatable Bonds	3

Synonyms

Top

Stachyurin

S45A8T6Q4C

79786-01-9

81739-27-7

Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-

C41-H28-O26

UNII-S45A8T6Q4C

SCHEMBL24436455

[[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate

Q5050938

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6971	69.71%
Caco-2	-	0.8919	89.19%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6871	68.71%
OATP2B1 inhibitior	-	0.5609	56.09%
OATP1B1 inhibitior	+	0.7024	70.24%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8155	81.55%
P-glycoprotein inhibitior	+	0.7112	71.12%
P-glycoprotein substrate	-	0.6138	61.38%
CYP3A4 substrate	+	0.6346	63.46%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8323	83.23%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	-	0.8111	81.11%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.8905	89.05%
CYP2C8 inhibition	+	0.5827	58.27%
CYP inhibitory promiscuity	-	0.8461	84.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7056	70.56%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8624	86.24%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8169	81.69%
Micronuclear	+	0.8033	80.33%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8162	81.62%
Acute Oral Toxicity (c)	III	0.4600	46.00%
Estrogen receptor binding	+	0.7981	79.81%
Androgen receptor binding	+	0.7418	74.18%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5444	54.44%
Aromatase binding	-	0.6355	63.55%
PPAR gamma	+	0.6852	68.52%
Honey bee toxicity	-	0.7308	73.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9152	91.52%

Targets

Top

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	98.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.72%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.64%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.50%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.19%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.90%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.21%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.26%	95.17%
CHEMBL3194	P02766	Transthyretin	86.16%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.38%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.48%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.87%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.68%	97.09%

Plants that contains it

Top

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.

Allocasuarina verticillata

Combretum glaucocarpum

Hippophae rhamnoides

Juglans regia

Lagerstroemia speciosa

Liquidambar formosana

Melaleuca squarrosa

Melastoma dodecandrum