EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90556369

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90556369


InChI Key	HEPYYVMIJBDNIM-UHFFFAOYSA-N
Smiles	CC(C)=CCC1=C(O)C=C2OC(=O)C(=CC2=C1)C(C)(C)C=C
InChI	InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3

InChI Key

HEPYYVMIJBDNIM-UHFFFAOYSA-N

Smiles

CC(C)=CCC1=C(O)C=C2OC(=O)C(=CC2=C1)C(C)(C)C=C

InChI

InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3

Property Name	Value
Molecular Formula	C19H22O3
Molecular Weight	298.16
AlogP	4.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	50.44
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H22O3

Molecular Weight

298.16

AlogP

4.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

50.44

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	21316-80-3
NORMAN SUSDAT
PubChem	14133589
ChemSpider	21615441.0

Resources

Reference

CAS NUMBER

21316-80-3

NORMAN SUSDAT

PubChem

14133589

ChemSpider

21615441.0

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...

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Last update: Monday, 3 November 2025

7-HYDROXY-3-(2-METHYLBUT-3-EN-2-YL)-6-(3-METHYLBUT-2-EN-1-YL)-2H-1-BENZOPYRAN-2-ONE

Structure

Physicochemical Descriptors

Cross References