EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	BJMYNUQJDGFWLO-IDIKIOMNSA-N
Smiles	CC1=CC(=C2C(=C1)CC3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O
InChI	InChI=1S/C26H30O13/c1-10-2-11-4-12-5-13(37-25-23(34)26(35,8-28)9-36-25)6-15(18(12)20(31)17(11)14(29)3-10)38-24-22(33)21(32)19(30)16(7-27)39-24/h2-3,5-6,16,19,21-25,27-30,32-35H,4,7-9H2,1H3/t16-,19-,21+,22-,23+,24-,25+,26-/m1/s1

InChI Key

BJMYNUQJDGFWLO-IDIKIOMNSA-N

Smiles

CC1=CC(=C2C(=C1)CC3=CC(=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O

InChI

InChI=1S/C26H30O13/c1-10-2-11-4-12-5-13(37-25-23(34)26(35,8-28)9-36-25)6-15(18(12)20(31)17(11)14(29)3-10)38-24-22(33)21(32)19(30)16(7-27)39-24/h2-3,5-6,16,19,21-25,27-30,32-35H,4,7-9H2,1H3/t16-,19-,21+,22-,23+,24-,25+,26-/m1/s1

Property Name	Value
Molecular Formula	C26H30O13
Molecular Weight	550.17
AlogP	-2.17
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	215.83
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C26H30O13

Molecular Weight

550.17

AlogP

-2.17

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

215.83

Heavy Atoms

39.0

Resources	Reference
NORMAN SUSDAT
PubChem	101656259

Resources

Reference

NORMAN SUSDAT

PubChem

101656259

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

GLUCOFRANGULAROSIDE A (GLUCOFRANGLIN A ANTHRONE)

Structure

Physicochemical Descriptors

Cross References