EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	M87W7715UB
EPA CompTox	DTXSID101024266

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

M87W7715UB

EPA CompTox

DTXSID101024266


InChI Key	GVRIYIMNJGULCZ-ZMKUSUEASA-N
Smiles	C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1

InChI Key

GVRIYIMNJGULCZ-ZMKUSUEASA-N

Smiles

C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1

Property Name	Value
Molecular Formula	C15H18O8
Molecular Weight	326.1
AlogP	-1.04
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	136.68
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H18O8

Molecular Weight

326.1

AlogP

-1.04

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

136.68

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	618-67-7
NORMAN SUSDAT
FDA SRS	M87W7715UB
PubChem	5280759
ChemSpider	4444329.0

Resources

Reference

CAS NUMBER

618-67-7

NORMAN SUSDAT

FDA SRS

M87W7715UB

PubChem

5280759

ChemSpider

4444329.0

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

MELILOTOSIDE

Structure

Physicochemical Descriptors

Cross References