EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30959855

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30959855


InChI Key	FCHVXNVDFYXLIL-UHFFFAOYSA-N
Smiles	C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI	InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3

InChI Key

FCHVXNVDFYXLIL-UHFFFAOYSA-N

Smiles

C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

InChI

InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3

Property Name	Value
Molecular Formula	C23H28O12
Molecular Weight	496.16
AlogP	-1.65
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	184.6
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C23H28O12

Molecular Weight

496.16

AlogP

-1.65

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

184.6

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	39011-91-1
NORMAN SUSDAT
PubChem	21631105
ChemSpider	10260964.0

Resources

Reference

CAS NUMBER

39011-91-1

NORMAN SUSDAT

PubChem

21631105

ChemSpider

10260964.0

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

[1A-(HEXOPYRANOSYLOXY)-5-HYDROXY-2-METHYLTETRAHYDRO-1H-2,5-METHANO-3,4-DIOXACYCLOBUTA[CD]PENTALEN-5B(3AH)-YL]METHYL 4-HYDROXYBENZOATE (OXYPAEONIFLORIN)

Structure

Physicochemical Descriptors

Cross References