EcoDrugPlus


Synonyms	Casticin Vitexicarpin
Molecule Category	Free-form
UNII	753GT729OU
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

Casticin

Vitexicarpin

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	PJQLSMYMOKWUJG-UHFFFAOYSA-N
Smiles	COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(OC)c(O)c3
InChI	InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

InChI Key

PJQLSMYMOKWUJG-UHFFFAOYSA-N

Smiles

COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(OC)c(O)c3

InChI

InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

Property Name	Value
Molecular Formula	C19H18O8
Molecular Weight	374.34
AlogP	2.29
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	103.68
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H18O8

Molecular Weight

374.34

AlogP

2.29

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

103.68

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL452767
FDA SRS	753GT729OU
PubChem	5315263
SureChEMBL	SCHEMBL382354

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

CASTICIN

Structure

Physicochemical Descriptors

Cross References