EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80891852

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80891852


InChI Key	OFVHHCDOMZQVQV-ZICDYRIUSA-N
Smiles	CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1C(=O)C[C@H](OC1=O)C)(C(=O)O)O)O
InChI	InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1

InChI Key

OFVHHCDOMZQVQV-ZICDYRIUSA-N

Smiles

CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1C(=O)C[C@H](OC1=O)C)(C(=O)O)O)O

InChI

InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1

Property Name	Value
Molecular Formula	C21H30O8
Molecular Weight	410.19
AlogP	1.58
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	138.2
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H30O8

Molecular Weight

410.19

AlogP

1.58

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

138.2

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	10088-62-7
NORMAN SUSDAT
PubChem	101297698
ChemSpider	4942632.0

Resources

Reference

CAS NUMBER

10088-62-7

NORMAN SUSDAT

PubChem

101297698

ChemSpider

4942632.0

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

ALTERNARIC ACID

Structure

Physicochemical Descriptors

Cross References