EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	CL8T8RDE3R

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

CL8T8RDE3R


InChI Key	MCZBLHFHWQZZGB-UHFFFAOYSA-N
Smiles	CCCC1=CC(=O)C(C(=O)O1)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O
InChI	InChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3

InChI Key

MCZBLHFHWQZZGB-UHFFFAOYSA-N

Smiles

CCCC1=CC(=O)C(C(=O)O1)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O

InChI

InChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3

Property Name	Value
Molecular Formula	C21H26O7
Molecular Weight	390.17
AlogP	3.4
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	117.97
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H26O7

Molecular Weight

390.17

AlogP

3.4

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

117.97

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	19489-48-6
NORMAN SUSDAT
FDA SRS	CL8T8RDE3R
PubChem	633694
ChemSpider	550134.0

Resources

Reference

CAS NUMBER

19489-48-6

NORMAN SUSDAT

FDA SRS

CL8T8RDE3R

PubChem

633694

ChemSpider

550134.0

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

ASPIDININ

Structure

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