EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID601001403

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID601001403


InChI Key	FPECZWKKKKZPPP-UHFFFAOYSA-N
Smiles	[H][C@]1(O)C2([H])C[C@]3([H])[C@@]1([H])[C@@](O)(C1([H])C([H])(OC)[C@@]4([H])C33C1([H])N(CC)C[C@]4(COC)CCC3([H])O)[C@@]([H])(O)[C@]2([H])OC
InChI	InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3

InChI Key

FPECZWKKKKZPPP-UHFFFAOYSA-N

Smiles

[H][C@]1(O)C2([H])C[C@]3([H])[C@@]1([H])[C@@](O)(C1([H])C([H])(OC)[C@@]4([H])C33C1([H])N(CC)C[C@]4(COC)CCC3([H])O)[C@@]([H])(O)[C@]2([H])OC

InChI

InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3

Property Name	Value
Molecular Formula	C24H39NO7
Molecular Weight	453.27
AlogP	-0.53
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	111.85
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C24H39NO7

Molecular Weight

453.27

AlogP

-0.53

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

111.85

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	80665-72-1
NORMAN SUSDAT
PubChem	14163819
ChemSpider	138829.0

Resources

Reference

CAS NUMBER

80665-72-1

NORMAN SUSDAT

PubChem

14163819

ChemSpider

138829.0

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

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Structure

Physicochemical Descriptors

Cross References