EcoDrugPlus


Synonyms	Ncx 1000
Status
Molecule Category	Free-form

Synonyms

Ncx 1000

Status

Molecule Category

Free-form


InChI Key	RISQVQFWBQSZQE-OBOLPPCUSA-N
Smiles	COc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-33-21-25(8-12-32(33)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1

InChI Key

RISQVQFWBQSZQE-OBOLPPCUSA-N

Smiles

COc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-33-21-25(8-12-32(33)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1

Property Name	Value
Molecular Formula	C38H55NO10
Molecular Weight	685.86
AlogP	6.55
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	154.66
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C38H55NO10

Molecular Weight

685.86

AlogP

6.55

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

154.66

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

49.0

Resources	Reference
ChEMBL	CHEMBL396290
ZINC	ZINC000049785992

Resources

Reference

ChEMBL

CHEMBL396290

ZINC

ZINC000049785992

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

NCX 1000

Structure

Physicochemical Descriptors

Cross References