EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	LE80Z850I1
EPA CompTox	DTXSID70197456

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

LE80Z850I1

EPA CompTox

DTXSID70197456


InChI Key	PKRPFNXROFUNDE-LLVKDONJSA-N
Smiles	CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
InChI	InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

InChI Key

PKRPFNXROFUNDE-LLVKDONJSA-N

Smiles

CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O

InChI

InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

Property Name	Value
Molecular Formula	C17H18O7
Molecular Weight	334.11
AlogP	2.06
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	102.27
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H18O7

Molecular Weight

334.11

AlogP

2.06

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

102.27

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	482-25-7
NORMAN SUSDAT
FDA SRS	LE80Z850I1
PubChem	10211
ChemSpider	9796.0

Resources

Reference

CAS NUMBER

482-25-7

NORMAN SUSDAT

FDA SRS

LE80Z850I1

PubChem

10211

ChemSpider

9796.0

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

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Structure

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