EcoDrugPlus


Synonyms	5-demethyl nobiletin 5-demethylnobiletin
Molecule Category	Free-form
UNII	OGE0V42MOT
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

5-demethyl nobiletin

5-demethylnobiletin

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	DOFJNFPSMUCECH-UHFFFAOYSA-N
Smiles	COc1ccc(cc1OC)C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2
InChI	InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

InChI Key

DOFJNFPSMUCECH-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC)C2=CC(=O)c3c(O)c(OC)c(OC)c(OC)c3O2

InChI

InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

Property Name	Value
Molecular Formula	C20H20O8
Molecular Weight	388.37
AlogP	2.81
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	92.68
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H20O8

Molecular Weight

388.37

AlogP

2.81

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

92.68

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	2174-59-6
ChEMBL	CHEMBL75978
FDA SRS	OGE0V42MOT
PubChem	358832
SureChEMBL	SCHEMBL1764120
ZINC	ZINC01614079

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

5-DEMETHYLNOBILETIN

Structure

Physicochemical Descriptors

Cross References