EcoDrugPlus


Molecule Category	Free-form
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 ...

Molecule Category

Free-form

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	LCXGTSCVCJANHX-BVTOZUDXSA-N
Smiles	COc1cc(ccc1O)[C@H](O)[C@@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]3Oc4c(OC)cc(\C=C\CO)cc4[C@H]3CO
InChI	InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28+,29+/m1/s1

InChI Key

LCXGTSCVCJANHX-BVTOZUDXSA-N

Smiles

COc1cc(ccc1O)[C@H](O)[C@@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]3Oc4c(OC)cc(\C=C\CO)cc4[C@H]3CO

InChI

InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28+,29+/m1/s1

Property Name	Value
Molecular Formula	C31H36O11
Molecular Weight	584.61
AlogP	2.7
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	156.53
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C31H36O11

Molecular Weight

584.61

AlogP

2.7

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

156.53

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

42.0

Resources	Reference
ChEMBL	CHEMBL2268763
PubChem	11006411

Resources

Reference

ChEMBL

CHEMBL2268763

PubChem

11006411

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

ERYTHRO-GUAIACYLGLYCEROL-BETA-O-4'-DEHYDRODISINAPYL ETHER

Structure

Physicochemical Descriptors

Cross References