EcoDrugPlus


Synonyms	Mangiferin
Molecule Category	Free-form
UNII	1M84LD0UMD
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Mangiferin

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	TXKFRRCKZWJXBW-GPRNFGOXSA-N
Smiles	OC[C@H]1O[C@@H](Oc2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C19H18O12/c20-4-11-14(25)16(27)17(28)19(30-11)31-18-8(23)3-10-12(15(18)26)13(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,14,16-17,19-23,25-28H,4H2/t11-,14-,16+,17-,19+/m1/s1

InChI Key

TXKFRRCKZWJXBW-GPRNFGOXSA-N

Smiles

OC[C@H]1O[C@@H](Oc2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C19H18O12/c20-4-11-14(25)16(27)17(28)19(30-11)31-18-8(23)3-10-12(15(18)26)13(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,14,16-17,19-23,25-28H,4H2/t11-,14-,16+,17-,19+/m1/s1

Property Name	Value
Molecular Formula	C19H18O12
Molecular Weight	438.34
AlogP	-0.18
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	3.0
Polar Surface Area	206.6
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H18O12

Molecular Weight

438.34

AlogP

-0.18

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

3.0

Polar Surface Area

206.6

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

31.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	-	400.2	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

400.2

Resources	Reference
ChEMBL	CHEMBL455364
FDA SRS	1M84LD0UMD
PubChem	5319258

Resources

Reference

ChEMBL

CHEMBL455364

FDA SRS

1M84LD0UMD

PubChem

5319258

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

MANGIFERIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References