Casuarictin

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	c688aa93-c8b0-47c8-8a40-01a934ab672a
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(1R,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-JIZJWZDPSA-N
Popularity	14 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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Sanguiin H 11

79786-00-8

1(beta)-O-Galloylpedunculagin

CHEBI:3461

CHEMBL446979

[(1R,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

(6aR,7S,8aR,21aR,21bS)-1,2,3,13,14,15,16,17,18,25,26,27-dodecahydroxy-5,11,20,23-tetraoxo-5,6a,7,8a,9,11,20,21a,21b,23-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl 3,4,5-trihydroxybenzoate

1(.beta.)-O-Galloylpedunculagin

DTXSID401000730

BDBM50250990

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

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.

Aconitum sajanense

Aframomum limbatum

Agrimonia pilosa

Allocasuarina verticillata

Alnus sieboldiana

Andrographis paniculata

Aristolochia zollingeriana

Artemisia jacutica

Balanophora involucrata

Bartramia pomiformis

Beilschmiedia anacardioides

Bersama abyssinica