EcoDrugPlus


Synonyms	Santin
Molecule Category	Free-form
UNII	5785Y952EH
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

Santin

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	DWZAJFZEYZIHPO-UHFFFAOYSA-N
Smiles	COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(OC)cc3
InChI	InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3

InChI Key

DWZAJFZEYZIHPO-UHFFFAOYSA-N

Smiles

COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(OC)cc3

InChI

InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3

Property Name	Value
Molecular Formula	C18H16O7
Molecular Weight	344.32
AlogP	2.31
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	94.45
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H16O7

Molecular Weight

344.32

AlogP

2.31

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

94.45

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
ChEMBL	CHEMBL161957
FDA SRS	5785Y952EH
PubChem	5281695
SureChEMBL	SCHEMBL82415
ZINC	ZINC06018466

Resources

Reference

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

SANTIN

Structure

Physicochemical Descriptors

Cross References