EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID801318539

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID801318539


InChI Key	YFLAVJCREXGADP-ZNNLFOCUSA-N
Smiles	C[C@]12C[C@@H]3[C@]4([C@]56[C@@H]1C(=O)[C@](O5)([C@H]7[C@H](CC[C@@]6(C(=O)O4)O)[C@]8(C(=O)C=CC[C@@]8(C[C@H]7O)O)C)OC[C@@H]2C(=O)O3)C
InChI	InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3/t12-,13-,14+,16+,17-,18-,22+,23-,24-,25-,26-,27+,28-/m0/s1

InChI Key

YFLAVJCREXGADP-ZNNLFOCUSA-N

Smiles

C[C@]12C[C@@H]3[C@]4([C@]56[C@@H]1C(=O)[C@](O5)([C@H]7[C@H](CC[C@@]6(C(=O)O4)O)[C@]8(C(=O)C=CC[C@@]8(C[C@H]7O)O)C)OC[C@@H]2C(=O)O3)C

InChI

InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3/t12-,13-,14+,16+,17-,18-,22+,23-,24-,25-,26-,27+,28-/m0/s1

Property Name	Value
Molecular Formula	C28H32O11
Molecular Weight	544.19
AlogP	-0.28
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Polar Surface Area	165.89
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C28H32O11

Molecular Weight

544.19

AlogP

-0.28

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Polar Surface Area

165.89

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	70241-10-0
NORMAN SUSDAT
PubChem	101586381
ChemSpider	35013710.0

Resources

Reference

CAS NUMBER

70241-10-0

NORMAN SUSDAT

PubChem

101586381

ChemSpider

35013710.0

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

PHYSALIN E

Structure

Physicochemical Descriptors

Cross References