EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20891795

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20891795


InChI Key	CTXQVLLVFBNZKL-YVEDVMJTSA-N
Smiles	CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H](CN)O)O)OC(=O)CC(CC(=O)O)C(=O)O)O
InChI	InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18?,19+,20-,21-,24+/m0/s1

InChI Key

CTXQVLLVFBNZKL-YVEDVMJTSA-N

Smiles

CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H](CN)O)O)OC(=O)CC(CC(=O)O)C(=O)O)O

InChI

InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18?,19+,20-,21-,24+/m0/s1

Property Name	Value
Molecular Formula	C25H47NO9
Molecular Weight	505.33
AlogP	2.31
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	187.61
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H47NO9

Molecular Weight

505.33

AlogP

2.31

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

187.61

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	149849-90-1
NORMAN SUSDAT
PubChem	102004382

Resources

Reference

CAS NUMBER

149849-90-1

NORMAN SUSDAT

PubChem

102004382

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

AAL TOXIN TB

Structure

Physicochemical Descriptors

Cross References