EcoDrugPlus


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

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	RCDFKDXMJYWZIU-FBAKCHPYSA-N
Smiles	CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](C[C@@H]7OC(=O)C)OC(=O)C(C)(CC)O)O)C)O)O)O
InChI	InChI=1S/C39H61NO13/c1-9-19(4)32(44)52-31-29(43)28-21(17-40-16-18(3)11-12-25(40)36(28,8)47)22-15-37-30(38(22,31)48)23(42)13-24-35(37,7)26(50-20(5)41)14-27(39(24,49)53-37)51-33(45)34(6,46)10-2/h18-19,21-31,42-43,46-49H,9-17H2,1-8H3/t18-,19?,21-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31-,34?,35+,36?,37+,38-,39-/m0/s1

InChI Key

RCDFKDXMJYWZIU-FBAKCHPYSA-N

Smiles

CCC(C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](C[C@@H]7OC(=O)C)OC(=O)C(C)(CC)O)O)C)O)O)O

InChI

InChI=1S/C39H61NO13/c1-9-19(4)32(44)52-31-29(43)28-21(17-40-16-18(3)11-12-25(40)36(28,8)47)22-15-37-30(38(22,31)48)23(42)13-24-35(37,7)26(50-20(5)41)14-27(39(24,49)53-37)51-33(45)34(6,46)10-2/h18-19,21-31,42-43,46-49H,9-17H2,1-8H3/t18-,19?,21-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31-,34?,35+,36?,37+,38-,39-/m0/s1

Property Name	Value
Molecular Formula	C39H61NO13
Molecular Weight	751.41
AlogP	1.04
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	212.75
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C39H61NO13

Molecular Weight

751.41

AlogP

1.04

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

212.75

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	182693-36-3
NORMAN SUSDAT
PubChem	102247145

Resources

Reference

CAS NUMBER

182693-36-3

NORMAN SUSDAT

PubChem

102247145

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

NEOJERMINALANINE

Structure

Physicochemical Descriptors

Cross References