EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	76WEU12CSO
EPA CompTox	DTXSID10878333

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

76WEU12CSO

EPA CompTox

DTXSID10878333


InChI Key	YLWAQARRNQVEHD-PBZHRCKQSA-N
Smiles	CO[C@H]1C[C@@H]2N(C)C[C@@]3(O)OCC4=CC5=C(OCO5)C=C4[C@@]23C=C1
InChI	InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1

InChI Key

YLWAQARRNQVEHD-PBZHRCKQSA-N

Smiles

CO[C@H]1C[C@@H]2N(C)C[C@@]3(O)OCC4=CC5=C(OCO5)C=C4[C@@]23C=C1

InChI

InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1

Property Name	Value
Molecular Formula	C18H21NO5
Molecular Weight	331.14
AlogP	1.16
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	60.39
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H21NO5

Molecular Weight

331.14

AlogP

1.16

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

60.39

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	507-79-9
NORMAN SUSDAT
FDA SRS	76WEU12CSO
PubChem	5321780
ChemSpider	4479445.0

Resources

Reference

CAS NUMBER

507-79-9

NORMAN SUSDAT

FDA SRS

76WEU12CSO

PubChem

5321780

ChemSpider

4479445.0

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

TAZETTINE

Structure

Physicochemical Descriptors

Cross References