EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	7U3EQ7150L
EPA CompTox	DTXSID501318578

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

7U3EQ7150L

EPA CompTox

DTXSID501318578


InChI Key	KXLUWEYBZBGJRZ-SSISGLGMSA-N
Smiles	C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O
InChI	InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1

InChI Key

KXLUWEYBZBGJRZ-SSISGLGMSA-N

Smiles

C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O

InChI

InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1

Property Name	Value
Molecular Formula	C15H18O5
Molecular Weight	278.12
AlogP	0.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Polar Surface Area	71.59
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H18O5

Molecular Weight

278.12

AlogP

0.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Polar Surface Area

71.59

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	29431-84-3
NORMAN SUSDAT
FDA SRS	7U3EQ7150L
PubChem	442147
ChemSpider	390665.0

Resources

Reference

CAS NUMBER

29431-84-3

NORMAN SUSDAT

FDA SRS

7U3EQ7150L

PubChem

442147

ChemSpider

390665.0

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

ARTECANIN

Structure

Physicochemical Descriptors

Cross References