EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	GNS9EEX31X
EPA CompTox	DTXSID501026571

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

GNS9EEX31X

EPA CompTox

DTXSID501026571


InChI Key	SQMGCPHFHQGPIF-IULQPODNSA-N
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
InChI	InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1

InChI Key

SQMGCPHFHQGPIF-IULQPODNSA-N

Smiles

CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

InChI

InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1

Property Name	Value
Molecular Formula	C25H41NO9
Molecular Weight	499.28
AlogP	-1.79
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	141.31
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H41NO9

Molecular Weight

499.28

AlogP

-1.79

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

141.31

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	509-20-6
NORMAN SUSDAT
FDA SRS	GNS9EEX31X
PubChem	156588497
ChemSpider	10202348.0

Resources

Reference

CAS NUMBER

509-20-6

NORMAN SUSDAT

FDA SRS

GNS9EEX31X

PubChem

156588497

ChemSpider

10202348.0

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

ACONINE

Structure

Physicochemical Descriptors

Cross References