EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	310MTB41FE
EPA CompTox	DTXSID501318592

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

310MTB41FE

EPA CompTox

DTXSID501318592


InChI Key	BMZNJVXOLCBDPZ-MMEYHWMQSA-N
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC
InChI	InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18-,19+,20?,21+,22-,23?,24?/m1/s1

InChI Key

BMZNJVXOLCBDPZ-MMEYHWMQSA-N

Smiles

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

InChI

InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18-,19+,20?,21+,22-,23?,24?/m1/s1

Property Name	Value
Molecular Formula	C24H39NO7
Molecular Weight	453.27
AlogP	-0.38
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

-0.38

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	545-56-2
NORMAN SUSDAT
FDA SRS	310MTB41FE
PubChem	165359540
ChemSpider	390328.0

Resources

Reference

CAS NUMBER

545-56-2

NORMAN SUSDAT

FDA SRS

310MTB41FE

PubChem

165359540

ChemSpider

390328.0

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

DELCOSINE

Structure

Physicochemical Descriptors

Cross References