EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID70182488

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID70182488


InChI Key	AHNUBWYOIHCGFN-FQEVSTJZSA-N
Smiles	COC1=C(O)C=C2C(CCN(C)[C@@]22CC3=C(C2=O)C2=C(OCO2)C=C3)=C1
InChI	InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1

InChI Key

AHNUBWYOIHCGFN-FQEVSTJZSA-N

Smiles

COC1=C(O)C=C2C(CCN(C)[C@@]22CC3=C(C2=O)C2=C(OCO2)C=C3)=C1

InChI

InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1

Property Name	Value
Molecular Formula	C20H19NO5
Molecular Weight	353.13
AlogP	2.25
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	68.23
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H19NO5

Molecular Weight

353.13

AlogP

2.25

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

68.23

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	28230-70-8
NORMAN SUSDAT
PubChem	185623
ChemSpider	161371.0

Resources

Reference

CAS NUMBER

28230-70-8

NORMAN SUSDAT

PubChem

185623

ChemSpider

161371.0

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

PARFUMINE

Structure

Physicochemical Descriptors

Cross References