CID 5464368

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	7760c630-36c1-46b3-baca-22bb3481334d
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	(10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
SMILES (Canonical)	C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
InChI	InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1
InChI Key	IQHIEHIKNWLKFB-ITTSEVFZSA-N
Popularity	26 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₂₂O₂₂
Molecular Weight	782.50 g/mol
Exact Mass	782.06027233 g/mol
Topological Polar Surface Area (TPSA)	377.00 Å²
XlogP	-0.30
Atomic LogP (AlogP)	0.02
H-Bond Acceptor	22
H-Bond Donor	13
Rotatable Bonds	0

Synonyms

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NSC 636591

65995-64-4

(10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-Tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone

D-Glucose, cyclic 4,6-(2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoate)), (4(S,S))-

4,6-(S,S)-Gallagyl-D-glucose

Pumcalin

C34H22O22

C34-H22-O22

CHEMBL502440

BDBM50377923

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	-	0.5693	56.93%
Caco-2	-	0.9029	90.29%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5861	58.61%
OATP2B1 inhibitior	+	0.5792	57.92%
OATP1B1 inhibitior	+	0.8057	80.57%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6687	66.87%
P-glycoprotein inhibitior	+	0.6209	62.09%
P-glycoprotein substrate	-	0.6766	67.66%
CYP3A4 substrate	+	0.5934	59.34%
CYP2C9 substrate	-	0.8134	81.34%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	-	0.8649	86.49%
CYP2C9 inhibition	-	0.7987	79.87%
CYP2C19 inhibition	-	0.9089	90.89%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.8636	86.36%
CYP2C8 inhibition	+	0.4498	44.98%
CYP inhibitory promiscuity	-	0.9469	94.69%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7012	70.12%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8695	86.95%
Skin irritation	-	0.7337	73.37%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	+	0.6136	61.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7231	72.31%
Micronuclear	+	0.7633	76.33%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8462	84.62%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8271	82.71%
Acute Oral Toxicity (c)	III	0.3250	32.50%
Estrogen receptor binding	+	0.7904	79.04%
Androgen receptor binding	+	0.6773	67.73%
Thyroid receptor binding	-	0.5721	57.21%
Glucocorticoid receptor binding	-	0.4715	47.15%
Aromatase binding	-	0.5424	54.24%
PPAR gamma	+	0.5963	59.63%
Honey bee toxicity	-	0.7593	75.93%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8783	87.83%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	398.1 nM	Potency	via Super-PRED
CHEMBL1293237	P54132	Bloom syndrome protein	707.9 nM	Potency	via Super-PRED
CHEMBL2392	P06746	DNA polymerase beta	158.5 nM	Potency	via Super-PRED
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	562.3 nM	Potency	via Super-PRED
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	141.3 nM	Potency	via Super-PRED
CHEMBL1293227	O75604	Ubiquitin carboxyl-terminal hydrolase 2	501.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.80%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.94%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.51%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.44%	96.21%
CHEMBL230	P35354	Cyclooxygenase-2	87.71%	89.63%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.31%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.73%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.98%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.61%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.58%	89.34%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.34%	83.57%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.83%	85.14%

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.

Aglaia elaeagnoidea

Aristolochia littoralis

Astragalus gummifer

Cardiospermum halicacabum

Coreopsis fasciculata

Crepis foetida

Crinum viviparum

Cuphea carthagenensis