EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60331620

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60331620


InChI Key	PXDSODACKDGKHO-MOEGOFPBSA-N
Smiles	[H]C12N(CC)C[C@]3(COC(=O)C4=CC=CC=C4NC(=O)CCC(=O)OC)CC[C@H](OC)[C@]11[C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@@](C[C@@H]5OC)(OC)[C@@]2(O)[C@@H](OC)[C@H]31
InChI	InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1

InChI Key

PXDSODACKDGKHO-MOEGOFPBSA-N

Smiles

[H]C12N(CC)C[C@]3(COC(=O)C4=CC=CC=C4NC(=O)CCC(=O)OC)CC[C@H](OC)[C@]11[C@@H]4C[C@H]5[C@H](OC)[C@@H]4[C@@](C[C@@H]5OC)(OC)[C@@]2(O)[C@@H](OC)[C@H]31

InChI

InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1

Property Name	Value
Molecular Formula	C38H54N2O11
Molecular Weight	714.37
AlogP	3.33
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	154.81
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C38H54N2O11

Molecular Weight

714.37

AlogP

3.33

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

154.81

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	70553-63-8
NORMAN SUSDAT
PubChem	441754
ChemSpider	390356.0

Resources

Reference

CAS NUMBER

70553-63-8

NORMAN SUSDAT

PubChem

441754

ChemSpider

390356.0

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

SEPTENTRIONINE

Structure

Physicochemical Descriptors

Cross References