EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form


InChI Key	PUPKKEQDLNREIM-YMCFDUETSA-N
Smiles	CC1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9?,10?,17-,18-,20-,21?,22?,23-,26-,27-/m0/s1

InChI Key

PUPKKEQDLNREIM-YMCFDUETSA-N

Smiles

CC1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@H]1O

InChI

InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9?,10?,17-,18-,20-,21?,22?,23-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H30O14
Molecular Weight	578.16
AlogP	-0.72
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	228.97
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C27H30O14

Molecular Weight

578.16

AlogP

-0.72

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

228.97

Heavy Atoms

41.0

Resources	Reference
NORMAN SUSDAT
PubChem	44258935
ChemSpider	24844607.0

Resources

Reference

NORMAN SUSDAT

PubChem

44258935

ChemSpider

24844607.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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