CID 442674

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	2ebbc3ba-ff1f-4acc-88fb-24bd4b9cbc74
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
SMILES (Canonical)	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)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]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)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/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1
InChI Key	HGJXAVROWQLCTP-YABCKIEDSA-N
Popularity	103 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₁H₃₀O₂₇
Molecular Weight	954.70 g/mol
Exact Mass	954.09744568 g/mol
Topological Polar Surface Area (TPSA)	447.00 Å²
XlogP	0.40

Synonyms

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CHEBI:3583

23094-71-5

2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid

CHEMBL525240

NSC636590

2-[nonahydroxy-pentaoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]acetic acid

C41-H30-O27

GN-29

BDBM50366290

E80601

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 (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1781	P11387	DNA topoisomerase I	100 nM 50 nM 50 nM	IC50 IC50 IC50	PMID: 1324981 via Super-PRED PMID: 1324981

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.08%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.94%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.60%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.29%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.92%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.23%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.06%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.51%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.68%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.96%	91.71%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.21%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.26%	97.21%
CHEMBL3194	P02766	Transthyretin	82.22%	90.71%

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.

Bupleurum chinense

Carphephorus odoratissimus

Heliotropium arboreum

Holocarpha obconica

Leonurus sibiricus

Macaranga sinensis