EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZJTBTDVZNGBSNG-UHFFFAOYSA-N
Smiles	O=C1OC(CC=C1)C(O)C2CC=3C(=O)OC(=O)C3C(O)C(C=4C(=O)OC(=O)C4C2)C(O)CCCCCC
InChI	InChI=1/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3

InChI Key

ZJTBTDVZNGBSNG-UHFFFAOYSA-N

Smiles

O=C1OC(CC=C1)C(O)C2CC=3C(=O)OC(=O)C3C(O)C(C=4C(=O)OC(=O)C4C2)C(O)CCCCCC

InChI

InChI=1/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3

Property Name	Value
Molecular Formula	C26H30O11
Molecular Weight	518.18
AlogP	0.7
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	173.73
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C26H30O11

Molecular Weight

518.18

AlogP

0.7

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

173.73

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	21794-01-4
NORMAN SUSDAT
PubChem	30816

Resources

Reference

CAS NUMBER

21794-01-4

NORMAN SUSDAT

PubChem

30816

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

[4R,5S(R),10S[S(S)]]-(+)-10-[(3,6-DIHYDRO-6-OXO-2H-PYRAN-2-YL)HYDROXYMETHYL]-5,9,10,11-TETRAHYDRO-4-HYDROXY-5-(1-HYDROXYHEPTYL)-1H-CYCLONONA[1,2-C:5,6-C']DIFURAN-1,3,6,8(4H)-TETRONE

Structure

Physicochemical Descriptors

Cross References

[4R*,5S*(R*),10S*[S*(S*)]]-(+)-10-[(3,6-DIHYDRO-6-OXO-2H-PYRAN-2-YL)HYDROXYMETHYL]-5,9,10,11-TETRAHYDRO-4-HYDROXY-5-(1-HYDROXYHEPTYL)-1H-CYCLONONA[1,2-C:5,6-C']DIFURAN-1,3,6,8(4H)-TETRONE

Structure

Physicochemical Descriptors

Cross References

[4R,5S(R),10S[S(S)]]-(+)-10-[(3,6-DIHYDRO-6-OXO-2H-PYRAN-2-YL)HYDROXYMETHYL]-5,9,10,11-TETRAHYDRO-4-HYDROXY-5-(1-HYDROXYHEPTYL)-1H-CYCLONONA[1,2-C:5,6-C']DIFURAN-1,3,6,8(4H)-TETRONE