EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4GPC9FQG6L
EPA CompTox	DTXSID60205352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4GPC9FQG6L

EPA CompTox

DTXSID60205352


InChI Key	HYXITZLLTYIPOF-UHFFFAOYSA-N
Smiles	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
InChI	InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3

InChI Key

HYXITZLLTYIPOF-UHFFFAOYSA-N

Smiles

CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C

InChI

InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3

Property Name	Value
Molecular Formula	C19H18O3
Molecular Weight	294.13
AlogP	4.25
Hydrogen Bond Acceptor	3.0
Polar Surface Area	47.28
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H18O3

Molecular Weight

294.13

AlogP

4.25

Hydrogen Bond Acceptor

3.0

Polar Surface Area

47.28

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	568-72-9
NORMAN SUSDAT
FDA SRS	4GPC9FQG6L
PubChem	164676
ChemSpider	144362.0

Resources

Reference

CAS NUMBER

568-72-9

NORMAN SUSDAT

FDA SRS

4GPC9FQG6L

PubChem

164676

ChemSpider

144362.0

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

TANSHINONE II

Structure

Physicochemical Descriptors

Cross References